(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid

C13H16BrClN2O3 — CID 81280954

IUPAC(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-5-4-8(15)6-9(10)14/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7?,11-/m0/s1
InChIKeyFPAFBUWTOYUKHT-QRIDDKLISA-N
MW363.64 g/mol
LogP3.72
Rot. Bonds5

About (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 81280954) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID81280954
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C13H16BrClN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-5-4-8(15)6-9(10)14/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7?,11-/m0/s1
InChIKeyFPAFBUWTOYUKHT-QRIDDKLISA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543
2-bromo-4-chloro-N-(3-methylpentan-2-yl)benzamide
CID 103764241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid (CID 81280954) is (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Nc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is FPAFBUWTOYUKHT-QRIDDKLISA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-3-7(2)11(12(18)19)17-13(20)16-10-5-4-8(15)6-9(10)14/h4-7,11H,3H2,1-2H3,(H,18,19)(H2,16,17,20)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 363.64 g/mol, XLogP of 3.72, 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-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 81280954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).