(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid

C13H16F2N2O3 — CID 107567837

IUPAC(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(F)c(C)cc1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-4-10(12(18)19)16-13(20)17-11-6-8(14)7(2)5-9(11)15/h5-6,10H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1
InChIKeyQXIRVKGTLIYJBJ-JTQLQIEISA-N
MW286.28 g/mol
LogP2.65
Rot. Bonds5

About (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid

(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 107567837) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID107567837
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(F)c(C)cc1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-4-10(12(18)19)16-13(20)17-11-6-8(14)7(2)5-9(11)15/h5-6,10H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1
InChIKeyQXIRVKGTLIYJBJ-JTQLQIEISA-N
XLogP2.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 103586701
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
CID 114254327
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
(2R)-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 107566981
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid (CID 107567837) is (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cc(F)c(C)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is QXIRVKGTLIYJBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-4-10(12(18)19)16-13(20)17-11-6-8(14)7(2)5-9(11)15/h5-6,10H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107567837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).