(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid

C10H13NO2 — CID 123633145

IUPAC(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
SMILES[2H]Cc1ccccc1C[C@H](N)C(=O)O
InChIInChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1/i1D
InChIKeyNHBKDLSKDKUGSB-CSKQUJALSA-N
MW180.23 g/mol
LogP0.95
Rot. Bonds4

About (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid

(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid (PubChem CID 123633145) has the molecular formula C10H13NO2 and a molecular weight of 180.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
PubChem CID123633145
Molecular FormulaC10H13NO2
Molecular Weight180.23 g/mol
Exact Mass180.10
IUPAC Name(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid
SMILES[2H]Cc1ccccc1C[C@H](N)C(=O)O
InChIInChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1/i1D
InChIKeyNHBKDLSKDKUGSB-CSKQUJALSA-N
XLogP0.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-amino-3-(2-benzylphenyl)propanoic acid;hydrochloride
CID 70054981
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
2-amino-3-(8-methylnaphthalen-1-yl)propanoic acid
CID 138535602
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid (CID 123633145) is (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid is [2H]Cc1ccccc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid?
The InChIKey is NHBKDLSKDKUGSB-CSKQUJALSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1/i1D.
What are the key properties of (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid has a molecular weight of 180.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(deuteriomethyl)phenyl]propanoic acid is sourced from PubChem (CID 123633145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).