2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid

C9H18N2O3S — CID 19851048

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

About 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid

2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid (PubChem CID 19851048) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid
PubChem CID19851048
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-5(2)3-7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNXTYATMDWQYLGJ-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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Related Compounds

N-Acetyl-L-leucine
CID 70912
Glycyl-L-leucine
CID 92843
N-Acetyl-D-leucine
CID 1241420
acetyl-DL-leucine
CID 1995
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
Ala-Ile
CID 7408079
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
Glycylisoleucine
CID 259613
IV
CID 435949
L-Valyl-L-valine
CID 107475

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid (CID 19851048) is 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is NXTYATMDWQYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-5(2)3-7(9(13)14)11-8(12)6(10)4-15/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid?
2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoic 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-3-sulfanylpropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 19851048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).