2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid

C15H17NO5S — CID 108793248

IUPAC2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)NC(CS)C(=O)O)ccc2O1
InChIInChI=1S/C15H17NO5S/c1-15(2)6-11(17)9-5-8(3-4-12(9)21-15)13(18)16-10(7-22)14(19)20/h3-5,10,22H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyAHGKHTUNUVSTNB-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.54
Rot. Bonds4

About 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid

2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 108793248) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID108793248
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)NC(CS)C(=O)O)ccc2O1
InChIInChI=1S/C15H17NO5S/c1-15(2)6-11(17)9-5-8(3-4-12(9)21-15)13(18)16-10(7-22)14(19)20/h3-5,10,22H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyAHGKHTUNUVSTNB-UHFFFAOYSA-N
XLogP1.54
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxypropanoic acid
CID 108805124
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-4-methylpentanoic acid
CID 108793168
5-amino-2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-5-oxopentanoic acid
CID 108793250
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid
CID 108793252
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid (CID 108793248) is 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid is CC1(C)CC(=O)c2cc(C(=O)NC(CS)C(=O)O)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is AHGKHTUNUVSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-15(2)6-11(17)9-5-8(3-4-12(9)21-15)13(18)16-10(7-22)14(19)20/h3-5,10,22H,6-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid?
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 323.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 108793248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).