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CAS 1253789-98-8 (S)-3-(benzyl(methyl)amino)-2-(benzyloxycarbonylamino)propanoic acid molecular structure lightbox
CAS RN: 1253789-98-8

(S)-3-(benzyl(methyl)amino)-2-(benzyloxycarbonylamino)propanoic acid

  • Product code: SSC-030079
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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: 5g
  • 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 1253789-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1253789-98-8 / (2S)-3-[benzyl(methyl)amino]-2-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 1253789-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253789-98-8
Multi CAS
No
Molecular Formula
C19H22N2O4
Molecular Weight
342.400000
Exact Mass
342.157957
SMILES
CN(CC1=CC=CC=C1)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H22N2O4/c1-21(12-15-8-4-2-5-9-15)13-17(18(22)23)20-19(24)25-14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,20,24)(H,22,23)/t17-/m0/s1
InChIKey
QDDQGJRHJSSZLT-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.96
TPSA
78.87

LogP / Solubility

WLOGP
2.5
MLOGP
2.22
XLogP3
0.3
Consensus LogP
1.67
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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