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CAS 102507-19-7 (S)-2-(N-BOC-AMINO)-N-BENZYLOXY-3-HYDROXY-3-METHYLBUTYRAMIDE molecular structure lightbox
CAS RN: 102507-19-7

(S)-2-(N-BOC-AMINO)-N-BENZYLOXY-3-HYDROXY-3-METHYLBUTYRAMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS102507-19-7
  • Purity/Analytical Methods: >99.0%
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102507-19-7 / tert-butyl N-[(2S)-3-hydroxy-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamate

(S)-2-(N-Boc-amino)-N-benzyloxy-3-hydroxy-3-methylbutyramide | SCHEMBL28400486 | DB-016795

Standard CAS: 102507-19-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102507-19-7
Multi CAS
Yes
Molecular Formula
C17H26N2O5
Molecular Weight
338.400000
Exact Mass
338.184172
SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)NOCC1=CC=CC=C1)C(C)(C)O
InChI
InChI=1S/C17H26N2O5/c1-16(2,3)24-15(21)18-13(17(4,5)22)14(20)19-23-11-12-9-7-6-8-10-12/h6-10,13,22H,11H2,1-5H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKey
CVDWRNZTWXJRST-CYBMUJFWSA-N
Synonyms
(S)-2-(N-Boc-amino)-N-benzyloxy-3-hydroxy-3-methylbutyramide SCHEMBL28400486 DB-016795 tert-butyl N-[1-(benzyloxycarbamoyl)-2-hydroxy-2-methyl-propyl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
88.83
TPSA
96.89

LogP / Solubility

WLOGP
1.9
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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