2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid

C10H20N2O4S2 — CID 91746317

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCS(C)=O)C(=O)O
InChIInChI=1S/C10H20N2O4S2/c1-17-5-3-7(11)9(13)12-8(10(14)15)4-6-18(2)16/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMIJNWWCLPRDMRM-UHFFFAOYSA-N
MW296.41 g/mol
LogP-0.60
Rot. Bonds9

About 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid (PubChem CID 91746317) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid
PubChem CID91746317
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCS(C)=O)C(=O)O
InChIInChI=1S/C10H20N2O4S2/c1-17-5-3-7(11)9(13)12-8(10(14)15)4-6-18(2)16/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMIJNWWCLPRDMRM-UHFFFAOYSA-N
XLogP-0.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid (CID 91746317) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid is CSCCC(N)C(=O)NC(CCS(C)=O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid?
The InChIKey is MIJNWWCLPRDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-17-5-3-7(11)9(13)12-8(10(14)15)4-6-18(2)16/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid?
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid has a molecular weight of 296.41 g/mol, XLogP of -0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 91746317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).