(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid

C10H9BrClNO3 — CID 103821374

IUPAC(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C10H9BrClNO3/c1-5(10(15)16)13-9(14)7-3-2-6(12)4-8(7)11/h2-5H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyZGKIRQYOWMNYLH-YFKPBYRVSA-N
MW306.54 g/mol
LogP2.31
Rot. Bonds3

About (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid

(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid (PubChem CID 103821374) has the molecular formula C10H9BrClNO3 and a molecular weight of 306.54 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid
PubChem CID103821374
Molecular FormulaC10H9BrClNO3
Molecular Weight306.54 g/mol
Exact Mass304.95
IUPAC Name(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C10H9BrClNO3/c1-5(10(15)16)13-9(14)7-3-2-6(12)4-8(7)11/h2-5H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyZGKIRQYOWMNYLH-YFKPBYRVSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-2-bromo-4-chlorobenzamide
CID 103763560
(2S)-2-[(2,4-dibromobenzoyl)amino]propanoic acid
CID 107937824
2-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103825446
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204
2-bromo-4-chloro-N-(3-methylpentan-2-yl)benzamide
CID 103764241
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]propanoic acid
CID 78972945
2-bromo-4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945177
2-bromo-N-[1-(3-bromophenyl)ethyl]-4-chlorobenzamide
CID 107987920
2-bromo-4-chloro-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 103764047
2-bromo-4-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]benzamide
CID 113257289
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid (CID 103821374) is (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid is C[C@H](NC(=O)c1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid?
The InChIKey is ZGKIRQYOWMNYLH-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9BrClNO3/c1-5(10(15)16)13-9(14)7-3-2-6(12)4-8(7)11/h2-5H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid?
(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid has a molecular weight of 306.54 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 103821374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).