(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid

C12H15FN2O3 — CID 135362319

IUPAC(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
SMILESCC(N)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(14)11(16)15-10(12(17)18)6-8-3-2-4-9(13)5-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyMKHHGWPSYUHPCE-MHPPCMCBSA-N
MW254.26 g/mol
LogP0.28
Rot. Bonds5

About (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid

(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid (PubChem CID 135362319) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
PubChem CID135362319
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
SMILESCC(N)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(14)11(16)15-10(12(17)18)6-8-3-2-4-9(13)5-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyMKHHGWPSYUHPCE-MHPPCMCBSA-N
XLogP0.28
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)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

2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362117
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid (CID 135362319) is (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid is CC(N)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid?
The InChIKey is MKHHGWPSYUHPCE-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(14)11(16)15-10(12(17)18)6-8-3-2-4-9(13)5-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7?,10-/m0/s1.
What are the key properties of (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid?
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 135362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).