2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C15H28N2O4S — CID 90136949

IUPAC2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCCCC(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4S/c1-5-6-13(18)16-11(7-8-22-4)14(19)17-12(15(20)21)9-10(2)3/h10-12H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyFXPDWMPJLATJGE-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.64
Rot. Bonds11

About 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 90136949) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID90136949
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCCCC(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C15H28N2O4S/c1-5-6-13(18)16-11(7-8-22-4)14(19)17-12(15(20)21)9-10(2)3/h10-12H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyFXPDWMPJLATJGE-UHFFFAOYSA-N
XLogP1.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 90136949) is 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CCCC(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is FXPDWMPJLATJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-5-6-13(18)16-11(7-8-22-4)14(19)17-12(15(20)21)9-10(2)3/h10-12H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 332.47 g/mol, XLogP of 1.64, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90136949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).