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CAS 120205-53-0 L-ValinaMide, N,N-diMethyl-L-valyl-N-[(1S,2R)-4-(1,1-diMethylethoxy)-2-Methoxy-1-[(1S)-1-Methylpropyl]-4-oxobutyl]-N-Methyl- molecular structure lightbox
CAS RN: 120205-53-0

L-ValinaMide, N,N-diMethyl-L-valyl-N-[(1S,2R)-4-(1,1-diMethylethoxy)-2-Methoxy-1-[(1S)-1-Methylpropyl]-4-oxobutyl]-N-Methyl-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251006 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-021051
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 120205-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Beijing Inquiry

120205-53-0 / tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate

(3R,4S,5S)-TERT-BUTYL 4-((S)-2-((S)-2-(DIMETHYLAMINO)-3-METHYLBUTANAMIDO)-N,3-DIMETHYLBUTANAMIDO)-3-METHOXY-5-METHYLHEPTANOATE | L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-(1,1-dimethylethoxy)-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl- | MFCD28167844

Standard CAS: 120205-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120205-53-0
Multi CAS
Yes
Molecular Formula
C26H51N3O5
Molecular Weight
485.700000
Exact Mass
485.382872
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C26H51N3O5/c1-14-18(6)23(19(33-13)15-20(30)34-26(7,8)9)29(12)25(32)21(16(2)3)27-24(31)22(17(4)5)28(10)11/h16-19,21-23H,14-15H2,1-13H3,(H,27,31)/t18-,19+,21-,22-,23-/m0/s1
InChIKey
MAYJVBBZJLABTA-HUMDQVGNSA-N
Synonyms
(3R,4S,5S)-TERT-BUTYL 4-((S)-2-((S)-2-(DIMETHYLAMINO)-3-METHYLBUTANAMIDO)-N,3-DIMETHYLBUTANAMIDO)-3-METHOXY-5-METHYLHEPTANOATE L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-(1,1-dimethylethoxy)-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl- MFCD28167844 tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate tert-butyl (3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoate

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.88
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
1
Molar refractivity
136.35
TPSA
88.18

LogP / Solubility

WLOGP
3.33
MLOGP
2.97
XLogP3
4.3
Consensus LogP
3.53
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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