3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid

C24H24N2O7S — CID 22504147

IUPAC3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCC(Cc1cccc2ccccc12)Oc1cc(C(N)=O)ccc1S(=O)(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C24H24N2O7S/c1-15(11-17-7-4-6-16-5-2-3-8-20(16)17)33-21-12-18(24(25)30)9-10-22(21)34(31,32)26-19(14-27)13-23(28)29/h2-10,12,14-15,19,26H,11,13H2,1H3,(H2,25,30)(H,28,29)
InChIKeyQKUWKASOIKXLFI-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.27
Rot. Bonds11

About 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid

3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 22504147) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID22504147
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCC(Cc1cccc2ccccc12)Oc1cc(C(N)=O)ccc1S(=O)(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C24H24N2O7S/c1-15(11-17-7-4-6-16-5-2-3-8-20(16)17)33-21-12-18(24(25)30)9-10-22(21)34(31,32)26-19(14-27)13-23(28)29/h2-10,12,14-15,19,26H,11,13H2,1H3,(H2,25,30)(H,28,29)
InChIKeyQKUWKASOIKXLFI-UHFFFAOYSA-N
XLogP2.27
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952388
3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952426
3-[[2-(2-isoquinolin-4-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid;trihydrofluoride
CID 160734436
4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 18705146
(3S)-4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 15888286
tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate
CID 86588220
(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
CID 10139954
3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
CID 22504167
4-oxo-3-[[2-(2-phenylethoxy)phenyl]sulfonylamino]butanoic acid
CID 18705159
3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid
CID 22503995
(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
CID 87952568
(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745

Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid (CID 22504147) is 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid is CC(Cc1cccc2ccccc12)Oc1cc(C(N)=O)ccc1S(=O)(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is QKUWKASOIKXLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-15(11-17-7-4-6-16-5-2-3-8-20(16)17)33-21-12-18(24(25)30)9-10-22(21)34(31,32)26-19(14-27)13-23(28)29/h2-10,12,14-15,19,26H,11,13H2,1H3,(H2,25,30)(H,28,29).
What are the key properties of 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 484.53 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-2-(1-naphthalen-1-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22504147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).