2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid

C11H13NO6S — CID 46203444

IUPAC2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
SMILESCc1ccccc1C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H13NO6S/c1-7-4-2-3-5-8(7)10(13)12-9(11(14)15)6-19(16,17)18/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyGJQJRYRUYWAGFU-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.07
Rot. Bonds5

About 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid

2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid (PubChem CID 46203444) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
PubChem CID46203444
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
SMILESCc1ccccc1C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H13NO6S/c1-7-4-2-3-5-8(7)10(13)12-9(11(14)15)6-19(16,17)18/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyGJQJRYRUYWAGFU-UHFFFAOYSA-N
XLogP0.07
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 87371343
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765807
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid (CID 46203444) is 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid is Cc1ccccc1C(=O)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid?
The InChIKey is GJQJRYRUYWAGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7-4-2-3-5-8(7)10(13)12-9(11(14)15)6-19(16,17)18/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid?
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 46203444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).