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

C10H20N2O3S — CID 23274411

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyBJFJQOMZCSHBMY-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.29
Rot. Bonds7

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

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid (PubChem CID 23274411) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid
PubChem CID23274411
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyBJFJQOMZCSHBMY-UHFFFAOYSA-N
XLogP0.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.29
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]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid (CID 23274411) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid is CSCCC(N)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid?
The InChIKey is BJFJQOMZCSHBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid?
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.29, 7 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]-3-methylbutanoic acid is sourced from PubChem (CID 23274411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).