4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

C21H24N2O7S — CID 19082833

IUPAC4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCOC(=O)CN(C(=O)C(CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1
InChIInChI=1S/C21H24N2O7S/c1-2-30-20(26)13-23(16-8-9-16)21(27)18(12-19(24)25)22-31(28,29)17-10-7-14-5-3-4-6-15(14)11-17/h3-7,10-11,16,18,22H,2,8-9,12-13H2,1H3,(H,24,25)
InChIKeyGPLCVSUKERNGSW-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.52
Rot. Bonds10

About 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 19082833) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID19082833
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCOC(=O)CN(C(=O)C(CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1
InChIInChI=1S/C21H24N2O7S/c1-2-30-20(26)13-23(16-8-9-16)21(27)18(12-19(24)25)22-31(28,29)17-10-7-14-5-3-4-6-15(14)11-17/h3-7,10-11,16,18,22H,2,8-9,12-13H2,1H3,(H,24,25)
InChIKeyGPLCVSUKERNGSW-UHFFFAOYSA-N
XLogP1.52
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 10002339
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 10347427
(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54159959
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 67673065
(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54313039
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 172843544
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
CID 10460272
ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
CID 10348619
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate
CID 70236207
(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride
CID 67734284

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (CID 19082833) is 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is CCOC(=O)CN(C(=O)C(CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1.
What is the InChIKey of 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is GPLCVSUKERNGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-2-30-20(26)13-23(16-8-9-16)21(27)18(12-19(24)25)22-31(28,29)17-10-7-14-5-3-4-6-15(14)11-17/h3-7,10-11,16,18,22H,2,8-9,12-13H2,1H3,(H,24,25).
What are the key properties of 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 448.50 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 19082833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).