(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid

C11H12BrNO3 — CID 79010315

IUPAC(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
SMILESCc1c(Br)cccc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-6-8(4-3-5-9(6)12)10(14)13-7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyXBSBDRUKAMZESD-ZETCQYMHSA-N
MW286.12 g/mol
LogP1.96
Rot. Bonds3

About (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid

(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid (PubChem CID 79010315) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
PubChem CID79010315
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
SMILESCc1c(Br)cccc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-6-8(4-3-5-9(6)12)10(14)13-7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyXBSBDRUKAMZESD-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 ≤ 500286.12
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
(2S)-2-[(3-chloro-2-methylbenzoyl)amino]propanoic acid
CID 107095878
3-bromo-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzamide
CID 103110545
2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
CID 81077282
3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide
CID 102673913
2-[(2-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 24709135
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369
3-bromo-2-methyl-N-propan-2-yloxybenzamide
CID 131020955
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694755
(2S)-2-[(2,4-dibromobenzoyl)amino]propanoic acid
CID 107937824
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid (CID 79010315) is (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid is Cc1c(Br)cccc1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid?
The InChIKey is XBSBDRUKAMZESD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-6-8(4-3-5-9(6)12)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-[(3-bromo-2-methylbenzoyl)amino]propanoic acid?
(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid has a molecular weight of 286.12 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-[(3-bromo-2-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 79010315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).