(2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide

C13H26N2O3S — CID 18659588

IUPAC(2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide
SMILESCSCCC(CO)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C13H26N2O3S/c1-9(2)7-12(14-10(3)17)13(18)15-11(8-16)5-6-19-4/h9,11-12,16H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t11?,12-/m0/s1
InChIKeyGQQLMUNCPTWEHT-KIYNQFGBSA-N
MW290.43 g/mol
LogP0.77
Rot. Bonds9

About (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide

(2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide (PubChem CID 18659588) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide
PubChem CID18659588
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name(2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide
SMILESCSCCC(CO)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C13H26N2O3S/c1-9(2)7-12(14-10(3)17)13(18)15-11(8-16)5-6-19-4/h9,11-12,16H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t11?,12-/m0/s1
InChIKeyGQQLMUNCPTWEHT-KIYNQFGBSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide (CID 18659588) is (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide is CSCCC(CO)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide?
The InChIKey is GQQLMUNCPTWEHT-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-9(2)7-12(14-10(3)17)13(18)15-11(8-16)5-6-19-4/h9,11-12,16H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide?
(2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide has a molecular weight of 290.43 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-methylpentanamide is sourced from PubChem (CID 18659588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).