(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid

C11H12BrClN2O3 — CID 104724709

IUPAC(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C11H12BrClN2O3/c1-5-3-7(12)9(4-8(5)13)15-11(18)14-6(2)10(16)17/h3-4,6H,1-2H3,(H,16,17)(H2,14,15,18)/t6-/m0/s1
InChIKeyOXYXRMGSBYFCIT-LURJTMIESA-N
MW335.59 g/mol
LogP3.01
Rot. Bonds3

About (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid

(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 104724709) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
PubChem CID104724709
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC Name(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C11H12BrClN2O3/c1-5-3-7(12)9(4-8(5)13)15-11(18)14-6(2)10(16)17/h3-4,6H,1-2H3,(H,16,17)(H2,14,15,18)/t6-/m0/s1
InChIKeyOXYXRMGSBYFCIT-LURJTMIESA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 104724720
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
CID 113445501
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104903984
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid (CID 104724709) is (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid is Cc1cc(Br)c(NC(=O)N[C@@H](C)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is OXYXRMGSBYFCIT-LURJTMIESA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-5-3-7(12)9(4-8(5)13)15-11(18)14-6(2)10(16)17/h3-4,6H,1-2H3,(H,16,17)(H2,14,15,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 335.59 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 104724709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).