(3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

C18H20N2O6S — CID 10363099

IUPAC(3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCOCC1
InChIInChI=1S/C18H20N2O6S/c21-17(22)12-16(18(23)20-7-9-26-10-8-20)19-27(24,25)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16,19H,7-10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyMOSUHGVMXJFVDS-INIZCTEOSA-N
MW392.43 g/mol
LogP0.82
Rot. Bonds6

About (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

(3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 10363099) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID10363099
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCOCC1
InChIInChI=1S/C18H20N2O6S/c21-17(22)12-16(18(23)20-7-9-26-10-8-20)19-27(24,25)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16,19H,7-10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyMOSUHGVMXJFVDS-INIZCTEOSA-N
XLogP0.82
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Naphthalenesulfonyl)aspartyl-(2-phenethyl)amide
CID 9867157
(2R)-N-hydroxy-3-methyl-2-[2-morpholin-4-ylethyl(naphthalen-2-ylsulfonyl)amino]butanamide
CID 57391225
4-[4-(Naphthalene-2-sulfonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 2437623
[1-(Carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate
CID 4841240
N-(2-methoxy-1-methylethyl)-1-(2-naphthylsulfonyl)piperidine-4-carboxamide
CID 6463032
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 42902422
2-[5-Morpholin-4-yl-4-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]guanidine
CID 44380539
3-(Naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 22170993
(3S)-3-(naphthalen-1-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 44284860
naphth-2-ylsulfonyl-Asp-Phe-NH2
CID 44284909
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butanoic acid
CID 44284949
(3S)-4-[2-(4-fluorophenyl)ethylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 44284976

Frequently Asked Questions

What is the IUPAC name of (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (CID 10363099) is (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is O=C(O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCOCC1.
What is the InChIKey of (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is MOSUHGVMXJFVDS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O6S/c21-17(22)12-16(18(23)20-7-9-26-10-8-20)19-27(24,25)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16,19H,7-10,12H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
(3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 392.43 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10363099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).