(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid

C13H16BrClN2O3 — CID 104724729

IUPAC(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@@H](C(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C13H16BrClN2O3/c1-6(2)11(12(18)19)17-13(20)16-10-5-9(15)7(3)4-8(10)14/h4-6,11H,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyMKQOTDVGJVSUQT-LLVKDONJSA-N
MW363.64 g/mol
LogP3.64
Rot. Bonds4

About (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 104724729) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID104724729
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Name(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@@H](C(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C13H16BrClN2O3/c1-6(2)11(12(18)19)17-13(20)16-10-5-9(15)7(3)4-8(10)14/h4-6,11H,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyMKQOTDVGJVSUQT-LLVKDONJSA-N
XLogP3.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 104724720
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104723649
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
CID 113445501
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 104724729) is (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1cc(Br)c(NC(=O)N[C@@H](C(=O)O)C(C)C)cc1Cl.
What is the InChIKey of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is MKQOTDVGJVSUQT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-6(2)11(12(18)19)17-13(20)16-10-5-9(15)7(3)4-8(10)14/h4-6,11H,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 363.64 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 104724729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).