(3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide

C18H28N2O5S — CID 172851245

IUPAC(3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide
SMILESCCCC(CO)C(C(=O)N[C@@H](CC)C(N)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28N2O5S/c1-4-6-13(11-21)16(18(23)20-15(5-2)17(19)22)26(24,25)14-9-7-12(3)8-10-14/h7-10,13,15-16,21H,4-6,11H2,1-3H3,(H2,19,22)(H,20,23)/t13?,15-,16?/m0/s1
InChIKeyYCDXUURTJDLBJZ-SIWZUTFBSA-N
MW384.50 g/mol
LogP0.93
Rot. Bonds10

About (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide

(3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide (PubChem CID 172851245) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide
PubChem CID172851245
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name(3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide
SMILESCCCC(CO)C(C(=O)N[C@@H](CC)C(N)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28N2O5S/c1-4-6-13(11-21)16(18(23)20-15(5-2)17(19)22)26(24,25)14-9-7-12(3)8-10-14/h7-10,13,15-16,21H,4-6,11H2,1-3H3,(H2,19,22)(H,20,23)/t13?,15-,16?/m0/s1
InChIKeyYCDXUURTJDLBJZ-SIWZUTFBSA-N
XLogP0.93
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide?
The IUPAC name of (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide (CID 172851245) is (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide.
What is the SMILES notation for (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide?
The canonical SMILES for (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide is CCCC(CO)C(C(=O)N[C@@H](CC)C(N)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide?
The InChIKey is YCDXUURTJDLBJZ-SIWZUTFBSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-4-6-13(11-21)16(18(23)20-15(5-2)17(19)22)26(24,25)14-9-7-12(3)8-10-14/h7-10,13,15-16,21H,4-6,11H2,1-3H3,(H2,19,22)(H,20,23)/t13?,15-,16?/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide?
(3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide has a molecular weight of 384.50 g/mol, XLogP of 0.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-amino-1-oxobutan-2-yl]-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanamide is sourced from PubChem (CID 172851245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).