(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid

C10H12FNO2 — CID 55272321

IUPAC(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
SMILESCc1c(F)cccc1[C@@H](N)CC(=O)O
InChIInChI=1S/C10H12FNO2/c1-6-7(3-2-4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyNWJCIWQNZQSADS-VIFPVBQESA-N
MW197.21 g/mol
LogP1.61
Rot. Bonds3

About (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid

(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid (PubChem CID 55272321) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
PubChem CID55272321
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
SMILESCc1c(F)cccc1[C@@H](N)CC(=O)O
InChIInChI=1S/C10H12FNO2/c1-6-7(3-2-4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyNWJCIWQNZQSADS-VIFPVBQESA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-3-amino-3-(3-fluoro-2-methylphenyl)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

3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
(1R)-1-(3-fluoro-2-methylphenyl)propan-1-amine
CID 45072383
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
(1R)-3,3-difluoro-1-(3-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171313633
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
CID 55268840

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid (CID 55272321) is (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid is Cc1c(F)cccc1[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid?
The InChIKey is NWJCIWQNZQSADS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FNO2/c1-6-7(3-2-4-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid?
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid has a molecular weight of 197.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 55272321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).