2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H15ClF2N2O3 — CID 83074350

IUPAC2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1c(F)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C13H15ClF2N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(14)4-7(15)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyCJASJGYGRDYPDK-UHFFFAOYSA-N
MW320.72 g/mol
LogP3.24
Rot. Bonds5

About 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid

2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 83074350) has the molecular formula C13H15ClF2N2O3 and a molecular weight of 320.72 g/mol. Its IUPAC name is 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID83074350
Molecular FormulaC13H15ClF2N2O3
Molecular Weight320.72 g/mol
Exact Mass320.07
IUPAC Name2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1c(F)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C13H15ClF2N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(14)4-7(15)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyCJASJGYGRDYPDK-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 83073260
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
1-(2,6-dichloro-4-fluorophenyl)-3-propan-2-ylurea
CID 116657360
1-(2-chloro-4,6-difluorophenyl)-3-methylurea
CID 21161536
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 83074350) is 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Nc1c(F)cc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CJASJGYGRDYPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(14)4-7(15)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid?
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 320.72 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 83074350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).