(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid

C10H9BrCl2N2O4 — CID 107838042

IUPAC(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2N2O4/c11-4-1-5(12)8(6(13)2-4)15-10(19)14-3-7(16)9(17)18/h1-2,7,16H,3H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1
InChIKeyXCROUCRXYQTKLI-ZETCQYMHSA-N
MW372.00 g/mol
LogP2.32
Rot. Bonds4

About (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107838042) has the molecular formula C10H9BrCl2N2O4 and a molecular weight of 372.00 g/mol. Its IUPAC name is (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107838042
Molecular FormulaC10H9BrCl2N2O4
Molecular Weight372.00 g/mol
Exact Mass369.91
IUPAC Name(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2N2O4/c11-4-1-5(12)8(6(13)2-4)15-10(19)14-3-7(16)9(17)18/h1-2,7,16H,3H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1
InChIKeyXCROUCRXYQTKLI-ZETCQYMHSA-N
XLogP2.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.00
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841613
2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
CID 66166112
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
1-(4-bromo-2,6-dichlorophenyl)-3-propylurea
CID 115571566
(2S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107841588
(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007759
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825780
(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 107838027
1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446329

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107838042) is (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is XCROUCRXYQTKLI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9BrCl2N2O4/c11-4-1-5(12)8(6(13)2-4)15-10(19)14-3-7(16)9(17)18/h1-2,7,16H,3H2,(H,17,18)(H2,14,15,19)/t7-/m0/s1.
What are the key properties of (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 372.00 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107838042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).