2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid

C9H18N2O4S — CID 18218230

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyKAKJTZWHIUWTTD-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.98
Rot. Bonds7

About 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid (PubChem CID 18218230) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid
PubChem CID18218230
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyKAKJTZWHIUWTTD-UHFFFAOYSA-N
XLogP-0.98
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid (CID 18218230) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid is CSCCC(N)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is KAKJTZWHIUWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid?
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18218230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).