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

C23H22N2O6S — CID 54381686

IUPAC(3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCc1ccccc1C(=O)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22N2O6S/c1-2-15-7-5-6-10-19(15)22(28)24-23(29)20(14-21(26)27)25-32(30,31)18-12-11-16-8-3-4-9-17(16)13-18/h3-13,20,25H,2,14H2,1H3,(H,26,27)(H,24,28,29)/t20-/m0/s1
InChIKeyPSVREKREEFJPCP-FQEVSTJZSA-N
MW454.50 g/mol
LogP2.48
Rot. Bonds8

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

(3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (PubChem CID 54381686) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
PubChem CID54381686
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name(3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
SMILESCCc1ccccc1C(=O)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22N2O6S/c1-2-15-7-5-6-10-19(15)22(28)24-23(29)20(14-21(26)27)25-32(30,31)18-12-11-16-8-3-4-9-17(16)13-18/h3-13,20,25H,2,14H2,1H3,(H,26,27)(H,24,28,29)/t20-/m0/s1
InChIKeyPSVREKREEFJPCP-FQEVSTJZSA-N
XLogP2.48
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid (CID 54381686) is (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is CCc1ccccc1C(=O)NC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
The InChIKey is PSVREKREEFJPCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-15-7-5-6-10-19(15)22(28)24-23(29)20(14-21(26)27)25-32(30,31)18-12-11-16-8-3-4-9-17(16)13-18/h3-13,20,25H,2,14H2,1H3,(H,26,27)(H,24,28,29)/t20-/m0/s1.
What are the key properties of (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid?
(3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid has a molecular weight of 454.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-ethylbenzoyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 54381686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).