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CAS 1040-59-1 (R)-3-(BENZYLOXYCARBONYLAMINO)-2-PHENYLPROPANOIC ACID molecular structure lightbox
CAS RN: 1040-59-1

(R)-3-(BENZYLOXYCARBONYLAMINO)-2-PHENYLPROPANOIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251109 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1040-59-1
  • Purity/Analytical Methods: >99.0%
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1040-59-1 / (2R)-2-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid

(R)-3-(((Benzyloxy)carbonyl)amino)-2-phenylpropanoic acid | (2R)-2-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid | (R)-3-(BENZYLOXYCARBONYLAMINO)-2-PHENYLPROPANOIC ACID

Standard CAS: 1040-59-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1040-59-1
Multi CAS
Yes
Molecular Formula
C17H17NO4
Molecular Weight
299.320000
Exact Mass
299.115758
SMILES
C1=CC=C(C=C1)COC(=O)NC[C@@H](C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H17NO4/c19-16(20)15(14-9-5-2-6-10-14)11-18-17(21)22-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKey
OHZVNLINVSOJDW-HNNXBMFYSA-N
Synonyms
(R)-3-(((Benzyloxy)carbonyl)amino)-2-phenylpropanoic acid (2R)-2-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid (R)-3-(BENZYLOXYCARBONYLAMINO)-2-PHENYLPROPANOIC ACID SCHEMBL7676950 AKOS015941166

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.45
TPSA
75.63

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

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

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