(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid

C10H10BrClN2O4 — CID 107840607

IUPAC(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C10H10BrClN2O4/c11-6-2-1-5(12)3-7(6)14-10(18)13-4-8(15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyJIPMYYBBWCEOKR-QMMMGPOBSA-N
MW337.56 g/mol
LogP1.67
Rot. Bonds4

About (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107840607) has the molecular formula C10H10BrClN2O4 and a molecular weight of 337.56 g/mol. Its IUPAC name is (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107840607
Molecular FormulaC10H10BrClN2O4
Molecular Weight337.56 g/mol
Exact Mass335.95
IUPAC Name(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C10H10BrClN2O4/c11-6-2-1-5(12)3-7(6)14-10(18)13-4-8(15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyJIPMYYBBWCEOKR-QMMMGPOBSA-N
XLogP1.67
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840754
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
1-benzyl-3-(2-bromo-5-chlorophenyl)urea
CID 103786178
2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
CID 66166112
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838042
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
N-(2-bromo-5-chlorophenyl)-2-hydroxy-2-phenylacetamide
CID 114038606
N-(2-bromo-5-chlorophenyl)-2-methylbutanamide
CID 81271698
(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 81281262

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107840607) is (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)Nc1cc(Cl)ccc1Br.
What is the InChIKey of (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is JIPMYYBBWCEOKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10BrClN2O4/c11-6-2-1-5(12)3-7(6)14-10(18)13-4-8(15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 337.56 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107840607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).