2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid

C14H14N2O6S — CID 142765807

IUPAC2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
SMILESNc1ccc2ccccc2c1C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H14N2O6S/c15-10-6-5-8-3-1-2-4-9(8)12(10)13(17)16-11(14(18)19)7-23(20,21)22/h1-6,11H,7,15H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyPQVAHGDZJFZHCX-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.49
Rot. Bonds5

About 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid

2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid (PubChem CID 142765807) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
PubChem CID142765807
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
SMILESNc1ccc2ccccc2c1C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H14N2O6S/c15-10-6-5-8-3-1-2-4-9(8)12(10)13(17)16-11(14(18)19)7-23(20,21)22/h1-6,11H,7,15H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyPQVAHGDZJFZHCX-UHFFFAOYSA-N
XLogP0.49
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123519
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123836
3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 87371343
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoic acid
CID 43469598
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
CID 89123823

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid (CID 142765807) is 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid is Nc1ccc2ccccc2c1C(=O)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
The InChIKey is PQVAHGDZJFZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c15-10-6-5-8-3-1-2-4-9(8)12(10)13(17)16-11(14(18)19)7-23(20,21)22/h1-6,11H,7,15H2,(H,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid has a molecular weight of 338.34 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 142765807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).