(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid

C10H9BrClNO4 — CID 107833301

IUPAC(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cccc(Br)c1Cl
InChIInChI=1S/C10H9BrClNO4/c11-6-3-1-2-5(8(6)12)9(15)13-4-7(14)10(16)17/h1-3,7,14H,4H2,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyFJKOCJPKDGAPHQ-ZETCQYMHSA-N
MW322.54 g/mol
LogP1.28
Rot. Bonds4

About (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833301) has the molecular formula C10H9BrClNO4 and a molecular weight of 322.54 g/mol. Its IUPAC name is (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107833301
Molecular FormulaC10H9BrClNO4
Molecular Weight322.54 g/mol
Exact Mass320.94
IUPAC Name(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cccc(Br)c1Cl
InChIInChI=1S/C10H9BrClNO4/c11-6-3-1-2-5(8(6)12)9(15)13-4-7(14)10(16)17/h1-3,7,14H,4H2,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyFJKOCJPKDGAPHQ-ZETCQYMHSA-N
XLogP1.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833154
3-bromo-2-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzamide
CID 113363834
3-bromo-2-chloro-N-(2,2-dicyclopropylethyl)benzamide
CID 103990086
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
CID 103993764
2-[(2-carboxy-2-hydroxyethyl)carbamoyl]benzoic acid
CID 151828721
2-hydroxy-3-(naphthalene-1-carbonylamino)propanoic acid
CID 66165230
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 90395234
3-[(2,4-dibromobenzoyl)amino]-2-hydroxypropanoic acid
CID 107938123
3-bromo-2-chloro-N-(4-hydroxybutyl)benzamide
CID 106842310
(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004845

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid (CID 107833301) is (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)c1cccc(Br)c1Cl.
What is the InChIKey of (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is FJKOCJPKDGAPHQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9BrClNO4/c11-6-3-1-2-5(8(6)12)9(15)13-4-7(14)10(16)17/h1-3,7,14H,4H2,(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 322.54 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).