2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid

C9H18N2O3S — CID 18218221

IUPAC2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-5(2)3-6(10)8(12)11-7(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyHIZYETOZLYFUFF-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.14
Rot. Bonds6

About 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid

2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 18218221) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID18218221
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-5(2)3-6(10)8(12)11-7(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyHIZYETOZLYFUFF-UHFFFAOYSA-N
XLogP-0.14
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid (CID 18218221) is 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid is CC(C)CC(N)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is HIZYETOZLYFUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-5(2)3-6(10)8(12)11-7(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid?
2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 234.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18218221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).