(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid

C11H12BrNO3 — CID 65305994

IUPAC(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(Br)cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-6-3-4-8(12)5-9(6)10(14)13-7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyILTUQONAFOQFMY-ZETCQYMHSA-N
MW286.13 g/mol
LogP1.96
Rot. Bonds3

About (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid

(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid (PubChem CID 65305994) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
PubChem CID65305994
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccc(Br)cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-6-3-4-8(12)5-9(6)10(14)13-7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyILTUQONAFOQFMY-ZETCQYMHSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
N-(1-amino-1-oxopropan-2-yl)-5-bromo-2-methylbenzamide
CID 65307034
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]propanoic acid
CID 78972945
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide
CID 65307805
(2S)-2-[(2,4-dibromobenzoyl)amino]propanoic acid
CID 107937824
5-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzamide
CID 107868933
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129
5-bromo-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 65307144
5-bromo-N-(1-cyclopropylethyl)-2-methylbenzamide
CID 65306796
5-bromo-2-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 65311896
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
5-bromo-2-methyl-N-(2-methylpropyl)benzamide
CID 65308117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid (CID 65305994) is (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid is Cc1ccc(Br)cc1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid?
The InChIKey is ILTUQONAFOQFMY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-6-3-4-8(12)5-9(6)10(14)13-7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid?
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid has a molecular weight of 286.13 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 65305994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).