4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid

C14H20FNO2 — CID 82350847

IUPAC4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
SMILESCc1cc(CC(CC(=O)O)NC(C)C)ccc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)16-12(8-14(17)18)7-11-4-5-13(15)10(3)6-11/h4-6,9,12,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyCYPKWQNMWCKURM-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.52
Rot. Bonds6

About 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid

4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid (PubChem CID 82350847) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
PubChem CID82350847
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid
SMILESCc1cc(CC(CC(=O)O)NC(C)C)ccc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)16-12(8-14(17)18)7-11-4-5-13(15)10(3)6-11/h4-6,9,12,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyCYPKWQNMWCKURM-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic 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-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N-propan-2-ylpropanamide
CID 62121929
methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350676
3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 82351137
ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
CID 82351859
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908
4-(3,4-difluorophenyl)-3-(2-hydroxyethylamino)butanoic acid
CID 82351032
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid (CID 82350847) is 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid is Cc1cc(CC(CC(=O)O)NC(C)C)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid?
The InChIKey is CYPKWQNMWCKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)16-12(8-14(17)18)7-11-4-5-13(15)10(3)6-11/h4-6,9,12,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid?
4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-3-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 82350847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).