2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid

C9H17N3O5S — CID 91746315

IUPAC2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O5S/c1-18(17)3-2-6(9(15)16)12-8(14)5(10)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyURJAZMITODYBPX-UHFFFAOYSA-N
MW279.32 g/mol
LogP-2.47
Rot. Bonds8

About 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid

2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid (PubChem CID 91746315) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid
PubChem CID91746315
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O5S/c1-18(17)3-2-6(9(15)16)12-8(14)5(10)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyURJAZMITODYBPX-UHFFFAOYSA-N
XLogP-2.47
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid (CID 91746315) is 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid is CS(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid?
The InChIKey is URJAZMITODYBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-18(17)3-2-6(9(15)16)12-8(14)5(10)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid?
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid has a molecular weight of 279.32 g/mol, XLogP of -2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 91746315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).