2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H16ClFN2O3 — CID 61468440

IUPAC2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-7(2)5-11(12(18)19)17-13(20)16-8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyHCPISNDWUMBTJP-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.10
Rot. Bonds5

About 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61468440) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61468440
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-7(2)5-11(12(18)19)17-13(20)16-8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyHCPISNDWUMBTJP-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-N,N,4-trimethylpentanamide
CID 51957415
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2R)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-methylpentanoic acid
CID 78976000
(2R)-2-[(5-acetamido-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 119363829

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 61468440) is 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Nc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is HCPISNDWUMBTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-7(2)5-11(12(18)19)17-13(20)16-8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61468440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).