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

C12H15BrN2O4 — CID 114005442

IUPAC(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7-2-3-8(13)6-10(7)15-12(19)14-9(4-5-16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyQKBYNMDKECMRPF-VIFPVBQESA-N
MW331.17 g/mol
LogP1.71
Rot. Bonds5

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

(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 114005442) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID114005442
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7-2-3-8(13)6-10(7)15-12(19)14-9(4-5-16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyQKBYNMDKECMRPF-VIFPVBQESA-N
XLogP1.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61243704
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111113088
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 114005442) is (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid is Cc1ccc(Br)cc1NC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is QKBYNMDKECMRPF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7-2-3-8(13)6-10(7)15-12(19)14-9(4-5-16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114005442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).