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CAS 168393-61-1 (S)-2-AMINO-2-(4-ISOPROPYLPHENYL)ACETIC ACID molecular structure lightbox
CAS RN: 168393-61-1

(S)-2-AMINO-2-(4-ISOPROPYLPHENYL)ACETIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS168393-61-1
  • Purity/Analytical Methods: >99.0%
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168393-61-1 / (2S)-2-amino-2-(4-propan-2-ylphenyl)acetic acid

Standard CAS: 168393-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168393-61-1
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC(C)C1=CC=C(C=C1)[C@@H](C(=O)O)N
InChI
InChI=1S/C11H15NO2/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10H,12H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKey
UTHDNBNSZXJSDC-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.1
TPSA
63.32

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
-0.6
Consensus LogP
0.99
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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