(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

C19H22N2O7S — CID 10002339

IUPAC(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCOC(=O)CN(C)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H22N2O7S/c1-3-28-18(24)12-21(2)19(25)16(11-17(22)23)20-29(26,27)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16,20H,3,11-12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyQIAUYYGVMACPPL-INIZCTEOSA-N
MW422.46 g/mol
LogP0.98
Rot. Bonds9

About (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 10002339) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID10002339
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCOC(=O)CN(C)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C19H22N2O7S/c1-3-28-18(24)12-21(2)19(25)16(11-17(22)23)20-29(26,27)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16,20H,3,11-12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyQIAUYYGVMACPPL-INIZCTEOSA-N
XLogP0.98
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 19082833
(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
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 10347427
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
(2R)-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 6923633
2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4110803
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
CID 154155939

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (CID 10002339) is (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is CCOC(=O)CN(C)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is QIAUYYGVMACPPL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-3-28-18(24)12-21(2)19(25)16(11-17(22)23)20-29(26,27)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16,20H,3,11-12H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 422.46 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10002339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).