(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

C13H15BrClFN2O3 — CID 107614541

IUPAC(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClFN2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(14)4-7(16)5-9(11)15/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyIESPFDRSTDTDDC-JTQLQIEISA-N
MW381.63 g/mol
LogP3.86
Rot. Bonds5

About (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 107614541) has the molecular formula C13H15BrClFN2O3 and a molecular weight of 381.63 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID107614541
Molecular FormulaC13H15BrClFN2O3
Molecular Weight381.63 g/mol
Exact Mass379.99
IUPAC Name(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C13H15BrClFN2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(14)4-7(16)5-9(11)15/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyIESPFDRSTDTDDC-JTQLQIEISA-N
XLogP3.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
(2R)-4-amino-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829611
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2R)-2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-4-methylpentanamide
CID 107611929
(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107614568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid (CID 107614541) is (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is IESPFDRSTDTDDC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrClFN2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(14)4-7(16)5-9(11)15/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 381.63 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 107614541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).