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

C11H13NO7S — CID 89123775

IUPAC2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
SMILESCOc1cccc(C(=O)NC(CS(=O)(=O)O)C(=O)O)c1
InChIInChI=1S/C11H13NO7S/c1-19-8-4-2-3-7(5-8)10(13)12-9(11(14)15)6-20(16,17)18/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyHDRJLEJCGWYPOY-UHFFFAOYSA-N
MW303.29 g/mol
LogP-0.23
Rot. Bonds6

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

2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid (PubChem CID 89123775) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
PubChem CID89123775
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
SMILESCOc1cccc(C(=O)NC(CS(=O)(=O)O)C(=O)O)c1
InChIInChI=1S/C11H13NO7S/c1-19-8-4-2-3-7(5-8)10(13)12-9(11(14)15)6-20(16,17)18/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyHDRJLEJCGWYPOY-UHFFFAOYSA-N
XLogP-0.23
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488
4-methoxy-2-[(3-propan-2-yloxybenzoyl)amino]butanoic acid
CID 62921331
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
CID 61121299
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
3-methoxy-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]benzamide
CID 122195499
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid (CID 89123775) is 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid is COc1cccc(C(=O)NC(CS(=O)(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid?
The InChIKey is HDRJLEJCGWYPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7S/c1-19-8-4-2-3-7(5-8)10(13)12-9(11(14)15)6-20(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-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid?
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid has a molecular weight of 303.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 89123775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).