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CAS 170157-56-9 (R)-3-(3-AMINOPHENYL)-2-((TERT-BUTOXYCARBONYL)AMINO)PROPANOIC ACID molecular structure lightbox
CAS RN: 170157-56-9

(R)-3-(3-AMINOPHENYL)-2-((TERT-BUTOXYCARBONYL)AMINO)PROPANOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS170157-56-9
  • Purity/Analytical Methods: >99.0%
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170157-56-9 / (2R)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 170157-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170157-56-9
Multi CAS
No
Molecular Formula
C14H20N2O4
Molecular Weight
280.320000
Exact Mass
280.142307
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=CC=C1)N)C(=O)O
InChI
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey
IZHOFFXTZQKZCS-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
75.35
TPSA
101.65

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.8
Consensus LogP
1.72
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-3.16

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
2

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