2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid

C12H14BrNO4 — CID 81077282

IUPAC2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7-8(4-3-5-9(7)13)11(15)14-10(6-18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSLKUQGQVSGOQJ-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.59
Rot. Bonds5

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

2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid (PubChem CID 81077282) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
PubChem CID81077282
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7-8(4-3-5-9(7)13)11(15)14-10(6-18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSLKUQGQVSGOQJ-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide
CID 106182197
3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79010315
3-bromo-N-(2-chloro-3-methoxypropyl)-2-methylbenzamide
CID 114298695
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351
3-bromo-N-(1-ethoxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 103274844
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
3-methoxy-2-[(2-methylfuran-3-carbonyl)amino]propanoic acid
CID 81077472
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694755
3-bromo-2-methyl-N-(2-methylpropoxy)benzamide
CID 115409669
3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide
CID 102673913

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid (CID 81077282) is 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)c1cccc(Br)c1C)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid?
The InChIKey is HSLKUQGQVSGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-8(4-3-5-9(7)13)11(15)14-10(6-18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid?
2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81077282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).