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

C11H22N2O3S — CID 3425788

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPBOUVYGPDSARIS-UHFFFAOYSA-N
MW262.38 g/mol
LogP0.68
Rot. Bonds8

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

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid (PubChem CID 3425788) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid
PubChem CID3425788
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyPBOUVYGPDSARIS-UHFFFAOYSA-N
XLogP0.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid (CID 3425788) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid is CSCCC(N)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
The InChIKey is PBOUVYGPDSARIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid has a molecular weight of 262.38 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 3425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).