2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide

C12H23N3O3S — CID 23275232

IUPAC2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide
SMILESCSCCC(NC(C)=O)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C12H23N3O3S/c1-7(2)10(11(13)17)15-12(18)9(5-6-19-4)14-8(3)16/h7,9-10H,5-6H2,1-4H3,(H2,13,17)(H,14,16)(H,15,18)
InChIKeyVETQSCTYKZHVJO-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.13
Rot. Bonds8

About 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide

2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide (PubChem CID 23275232) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide
PubChem CID23275232
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide
SMILESCSCCC(NC(C)=O)C(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C12H23N3O3S/c1-7(2)10(11(13)17)15-12(18)9(5-6-19-4)14-8(3)16/h7,9-10H,5-6H2,1-4H3,(H2,13,17)(H,14,16)(H,15,18)
InChIKeyVETQSCTYKZHVJO-UHFFFAOYSA-N
XLogP-0.13
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide (CID 23275232) is 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide is CSCCC(NC(C)=O)C(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide?
The InChIKey is VETQSCTYKZHVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-7(2)10(11(13)17)15-12(18)9(5-6-19-4)14-8(3)16/h7,9-10H,5-6H2,1-4H3,(H2,13,17)(H,14,16)(H,15,18).
What are the key properties of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide?
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide has a molecular weight of 289.40 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide is sourced from PubChem (CID 23275232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).