CAS RN: 90302-91-3
(S)-benzyl (1-((3-chloro-2-oxopropyl)amino)-1-oxopropan-2-yl)carbamate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 200mg | Out of stock | 5-7 business days | Inquiry |
90302-91-3 / benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
(S)-Benzyl (1-((3-chloro-2-oxopropyl)amino)-1-oxopropan-2-yl)carbamate | (S)-Benzyl(1-((3-chloro-2-oxopropyl)amino)-1-oxopropan-2-yl)carbamate
Basic Information
CAS
90302-91-3
Multi CAS
Yes
Molecular Formula
C14H17CLN2O4
Molecular Weight
312.750000
Exact Mass
312.087685
SMILES
CC(C(=O)NCC(=O)CCl)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H17ClN2O4/c1-10(13(19)16-8-12(18)7-15)17-14(20)21-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKey
NOEXDCVLDWYOTB-JTQLQIEISA-N
Synonyms
(S)-Benzyl (1-((3-chloro-2-oxopropyl)amino)-1-oxopropan-2-yl)carbamate
(S)-Benzyl(1-((3-chloro-2-oxopropyl)amino)-1-oxopropan-2-yl)carbamate
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.96
TPSA
84.5
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
1.6
Consensus LogP
1.31
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-3.76
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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