4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid

C13H15F3N2O3 — CID 62812910

IUPAC4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-6(2)3-10(12(19)20)18-13(21)17-7-4-8(14)11(16)9(15)5-7/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWFRUKIQLESZDQZ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.72
Rot. Bonds5

About 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid

4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid (PubChem CID 62812910) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
PubChem CID62812910
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-6(2)3-10(12(19)20)18-13(21)17-7-4-8(14)11(16)9(15)5-7/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWFRUKIQLESZDQZ-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
CID 119364239
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 103586701
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid (CID 62812910) is 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid is CC(C)CC(NC(=O)Nc1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is WFRUKIQLESZDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-6(2)3-10(12(19)20)18-13(21)17-7-4-8(14)11(16)9(15)5-7/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 62812910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).