2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C13H23N3O7S — CID 18224406

IUPAC2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O7S/c1-6(17)10(14)12(21)15-7(3-4-24-2)11(20)16-8(13(22)23)5-9(18)19/h6-8,10,17H,3-5,14H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)
InChIKeyYJVJPJPHHFOVMG-UHFFFAOYSA-N
MW365.41 g/mol
LogP-2.02
Rot. Bonds11

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

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 18224406) has the molecular formula C13H23N3O7S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
PubChem CID18224406
Molecular FormulaC13H23N3O7S
Molecular Weight365.41 g/mol
Exact Mass365.13
IUPAC Name2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O7S/c1-6(17)10(14)12(21)15-7(3-4-24-2)11(20)16-8(13(22)23)5-9(18)19/h6-8,10,17H,3-5,14H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)
InChIKeyYJVJPJPHHFOVMG-UHFFFAOYSA-N
XLogP-2.02
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.41
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18746545
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18749959
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18747335
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18746365
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid
CID 18746425
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18749989
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18750202
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18750009
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19941499
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18749960
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]butanedioic acid
CID 18237341
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18232825

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 18224406) is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The InChIKey is YJVJPJPHHFOVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O7S/c1-6(17)10(14)12(21)15-7(3-4-24-2)11(20)16-8(13(22)23)5-9(18)19/h6-8,10,17H,3-5,14H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23).
What are the key properties of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 365.41 g/mol, XLogP of -2.02, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18224406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).