(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

C25H34N2O6S — CID 54313039

IUPAC(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCCCCC(=O)N(CCCCC)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H34N2O6S/c1-3-5-7-13-23(28)27(16-10-6-4-2)25(31)22(18-24(29)30)26-34(32,33)21-15-14-19-11-8-9-12-20(19)17-21/h8-9,11-12,14-15,17,22,26H,3-7,10,13,16,18H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeySMFSXCCWNJXQHB-QFIPXVFZSA-N
MW490.62 g/mol
LogP4.09
Rot. Bonds14

About (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 54313039) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID54313039
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCCCCC(=O)N(CCCCC)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H34N2O6S/c1-3-5-7-13-23(28)27(16-10-6-4-2)25(31)22(18-24(29)30)26-34(32,33)21-15-14-19-11-8-9-12-20(19)17-21/h8-9,11-12,14-15,17,22,26H,3-7,10,13,16,18H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeySMFSXCCWNJXQHB-QFIPXVFZSA-N
XLogP4.09
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54159959
(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
2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4110803
(2R)-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 6923633
6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015981
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 67673065
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
N-nonylnaphthalene-2-sulfonamide
CID 19681387

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (CID 54313039) is (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is CCCCCC(=O)N(CCCCC)C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is SMFSXCCWNJXQHB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-3-5-7-13-23(28)27(16-10-6-4-2)25(31)22(18-24(29)30)26-34(32,33)21-15-14-19-11-8-9-12-20(19)17-21/h8-9,11-12,14-15,17,22,26H,3-7,10,13,16,18H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
(3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 490.62 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[hexanoyl(pentyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 54313039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).