4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid

C14H14N2O5S — CID 22476015

IUPAC4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NS(=O)(=O)c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O5S/c15-13(17)8-11(14(18)19)16-22(20,21)12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,16H,8H2,(H2,15,17)(H,18,19)
InChIKeyJDOIWGDUPKRNOL-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.45
Rot. Bonds6

About 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid

4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 22476015) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID22476015
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NS(=O)(=O)c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O5S/c15-13(17)8-11(14(18)19)16-22(20,21)12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,16H,8H2,(H2,15,17)(H,18,19)
InChIKeyJDOIWGDUPKRNOL-UHFFFAOYSA-N
XLogP0.45
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[(2-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828867
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid
CID 151966801
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
(2R)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 103862696
2-(naphthalen-1-ylsulfonylamino)octanoic acid
CID 102208300
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 101179363
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(3-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084159

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid (CID 22476015) is 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid is NC(=O)CC(NS(=O)(=O)c1cccc2ccccc12)C(=O)O.
What is the InChIKey of 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is JDOIWGDUPKRNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c15-13(17)8-11(14(18)19)16-22(20,21)12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,16H,8H2,(H2,15,17)(H,18,19).
What are the key properties of 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid?
4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 322.34 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22476015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).