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

C13H24N2O4S — CID 85449077

IUPAC2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid
SMILESCSCCC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-8(2)7-11(13(18)19)15-12(17)10(5-6-20-4)14-9(3)16/h8,10-11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyJTTNTYOGIGHWBA-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.86
Rot. Bonds9

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

2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid (PubChem CID 85449077) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid
PubChem CID85449077
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid
SMILESCSCCC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-8(2)7-11(13(18)19)15-12(17)10(5-6-20-4)14-9(3)16/h8,10-11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyJTTNTYOGIGHWBA-UHFFFAOYSA-N
XLogP0.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 448130
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CID 6993118
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CID 20140672
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CID 444441
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CID 259583
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CID 14136481
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CID 118276
CID 118276

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid (CID 85449077) is 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid is CSCCC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
The InChIKey is JTTNTYOGIGHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-8(2)7-11(13(18)19)15-12(17)10(5-6-20-4)14-9(3)16/h8,10-11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid?
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoic acid has a molecular weight of 304.41 g/mol, XLogP of 0.86, 9 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]-4-methylpentanoic acid is sourced from PubChem (CID 85449077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).