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CAS 1270210-02-0 (3S)-3-AMINO-3-[3-(METHYLETHYL)PHENYL]PROPANOIC ACID molecular structure lightbox
CAS RN: 1270210-02-0

(3S)-3-AMINO-3-[3-(METHYLETHYL)PHENYL]PROPANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260403 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1270210-02-0
  • Purity/Analytical Methods: >99.0%
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1270210-02-0 / (3S)-3-amino-3-(3-propan-2-ylphenyl)propanoic acid

Standard CAS: 1270210-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1270210-02-0
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
CC(C)C1=CC(=CC=C1)[C@H](CC(=O)O)N
InChI
InChI=1S/C12H17NO2/c1-8(2)9-4-3-5-10(6-9)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKey
XYKOHTAQVPCTEE-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.71
TPSA
63.32

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
-0.3
Consensus LogP
1.33
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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