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

C15H15NO7S — CID 142765800

IUPAC2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
SMILESCOc1ccc2ccccc2c1C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C15H15NO7S/c1-23-12-7-6-9-4-2-3-5-10(9)13(12)14(17)16-11(15(18)19)8-24(20,21)22/h2-7,11H,8H2,1H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyHPZMFGWROAJNIF-UHFFFAOYSA-N
MW353.35 g/mol
LogP0.92
Rot. Bonds6

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

2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid (PubChem CID 142765800) has the molecular formula C15H15NO7S and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
PubChem CID142765800
Molecular FormulaC15H15NO7S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
SMILESCOc1ccc2ccccc2c1C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C15H15NO7S/c1-23-12-7-6-9-4-2-3-5-10(9)13(12)14(17)16-11(15(18)19)8-24(20,21)22/h2-7,11H,8H2,1H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyHPZMFGWROAJNIF-UHFFFAOYSA-N
XLogP0.92
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 50.92
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

2-[(2-aminonaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765807
(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123836
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123519
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 142046839
(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
CID 89123823
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 11237587
2-methoxynaphthalene-1-carbonyl chloride
CID 3016662
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
N-[(2S)-butan-2-yl]-2-ethoxynaphthalene-1-carboxamide
CID 9497386
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid (CID 142765800) is 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid is COc1ccc2ccccc2c1C(=O)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
The InChIKey is HPZMFGWROAJNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO7S/c1-23-12-7-6-9-4-2-3-5-10(9)13(12)14(17)16-11(15(18)19)8-24(20,21)22/h2-7,11H,8H2,1H3,(H,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid?
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid has a molecular weight of 353.35 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 142765800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).