(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid

C13H17FN2O3 — CID 114254327

IUPAC(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cccc(C)c1F)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-5-10(12(17)18)16-13(19)15-9-7-4-6-8(2)11(9)14/h4,6-7,10H,3,5H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyRWJGDQUEDZDRCK-JTQLQIEISA-N
MW268.29 g/mol
LogP2.51
Rot. Bonds5

About (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid

(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 114254327) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID114254327
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cccc(C)c1F)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-5-10(12(17)18)16-13(19)15-9-7-4-6-8(2)11(9)14/h4,6-7,10H,3,5H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyRWJGDQUEDZDRCK-JTQLQIEISA-N
XLogP2.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid
CID 107799883
(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107567837
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
(2R)-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 107566981
(2R)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]pentanoic acid
CID 107566509
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid (CID 114254327) is (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cccc(C)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is RWJGDQUEDZDRCK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-5-10(12(17)18)16-13(19)15-9-7-4-6-8(2)11(9)14/h4,6-7,10H,3,5H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 114254327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).