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

C23H30N2O7S — CID 54159959

IUPAC(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCCCCN(CC(=O)OCC)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H30N2O7S/c1-3-5-8-13-25(16-22(28)32-4-2)23(29)20(15-21(26)27)24-33(30,31)19-12-11-17-9-6-7-10-18(17)14-19/h6-7,9-12,14,20,24H,3-5,8,13,15-16H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyONSHJNUAROOBGS-FQEVSTJZSA-N
MW478.57 g/mol
LogP2.54
Rot. Bonds13

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

(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 54159959) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID54159959
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCCCCN(CC(=O)OCC)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H30N2O7S/c1-3-5-8-13-25(16-22(28)32-4-2)23(29)20(15-21(26)27)24-33(30,31)19-12-11-17-9-6-7-10-18(17)14-19/h6-7,9-12,14,20,24H,3-5,8,13,15-16H2,1-2H3,(H,26,27)/t20-/m0/s1
InChIKeyONSHJNUAROOBGS-FQEVSTJZSA-N
XLogP2.54
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 10002339
4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 19082833
(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54313039
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 67673065
ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
CID 10348619
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 10347427
ethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate;molecular nitrogen
CID 86735164
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
benzyl 5-[(2-ethoxy-2-oxoethyl)-(3-methoxypropyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
CID 10722028
methyl 4-(naphthalen-2-ylsulfonylmethyl)-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]pentanoate
CID 10744487
(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
(2R)-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 6923633

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (CID 54159959) is (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is CCCCCN(CC(=O)OCC)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is ONSHJNUAROOBGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-3-5-8-13-25(16-22(28)32-4-2)23(29)20(15-21(26)27)24-33(30,31)19-12-11-17-9-6-7-10-18(17)14-19/h6-7,9-12,14,20,24H,3-5,8,13,15-16H2,1-2H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 478.57 g/mol, XLogP of 2.54, 13 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)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 54159959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).