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CAS 120205-52-9 SXCDYMWHVBJDJZ-ZXHYAQOVSA-N molecular structure lightbox
CAS RN: 120205-52-9

SXCDYMWHVBJDJZ-ZXHYAQOVSA-N

  • Product code: SSC-021050
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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: 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 120205-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

120205-52-9 / tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate

tert-Butyl (3R,4S,5S)-4-((S)-2-(((benzyloxy)carbonyl)amino)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate | (3R,4S,5S)-tert-butyl 4-((S)-2-(((benzyloxy)carbonyl)amino)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate | SCHEMBL13733424

Standard CAS: 120205-52-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120205-52-9
Multi CAS
Yes
Molecular Formula
C27H44N2O6
Molecular Weight
492.600000
Exact Mass
492.319937
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)OCC1=CC=CC=C1
InChI
InChI=1S/C27H44N2O6/c1-10-19(4)24(21(33-9)16-22(30)35-27(5,6)7)29(8)25(31)23(18(2)3)28-26(32)34-17-20-14-12-11-13-15-20/h11-15,18-19,21,23-24H,10,16-17H2,1-9H3,(H,28,32)/t19-,21+,23-,24-/m0/s1
InChIKey
SXCDYMWHVBJDJZ-ZXHYAQOVSA-N
Synonyms
tert-Butyl (3R,4S,5S)-4-((S)-2-(((benzyloxy)carbonyl)amino)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate (3R,4S,5S)-tert-butyl 4-((S)-2-(((benzyloxy)carbonyl)amino)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate SCHEMBL13733424 SXCDYMWHVBJDJZ-ZXHYAQOVSA-N MFCD28386979

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
1
Molar refractivity
135.66
TPSA
94.17

LogP / Solubility

WLOGP
4.56
MLOGP
4.05
XLogP3
4.8
Consensus LogP
4.47
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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