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

C16H19NO6 — CID 108793252

IUPAC2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)O
InChIInChI=1S/C16H19NO6/c1-8(18)13(15(21)22)17-14(20)9-4-5-12-10(6-9)11(19)7-16(2,3)23-12/h4-6,8,13,18H,7H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyGVSGFOCZHKEYFX-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.99
Rot. Bonds4

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

2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 108793252) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID108793252
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)O
InChIInChI=1S/C16H19NO6/c1-8(18)13(15(21)22)17-14(20)9-4-5-12-10(6-9)11(19)7-16(2,3)23-12/h4-6,8,13,18H,7H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyGVSGFOCZHKEYFX-UHFFFAOYSA-N
XLogP0.99
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-4-methylpentanoic acid
CID 108793168
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]-3-sulfanylpropanoic acid
CID 108793248
5-amino-2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-5-oxopentanoic acid
CID 108793250
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
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-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid (CID 108793252) is 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)c1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is GVSGFOCZHKEYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-8(18)13(15(21)22)17-14(20)9-4-5-12-10(6-9)11(19)7-16(2,3)23-12/h4-6,8,13,18H,7H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid?
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 321.33 g/mol, XLogP of 0.99, 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-hydroxybutanoic acid is sourced from PubChem (CID 108793252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).