2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid

C13H24N4O6S — CID 18489474

IUPAC2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H24N4O6S/c1-7(11(20)17-9(6-18)13(22)23)15-12(21)8(3-4-24-2)16-10(19)5-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,19)(H,17,20)(H,22,23)
InChIKeyCTWYTQWFSKAZPZ-UHFFFAOYSA-N
MW364.42 g/mol
LogP-2.75
Rot. Bonds11

About 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid

2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid (PubChem CID 18489474) has the molecular formula C13H24N4O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
PubChem CID18489474
Molecular FormulaC13H24N4O6S
Molecular Weight364.42 g/mol
Exact Mass364.14
IUPAC Name2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C13H24N4O6S/c1-7(11(20)17-9(6-18)13(22)23)15-12(21)8(3-4-24-2)16-10(19)5-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,19)(H,17,20)(H,22,23)
InChIKeyCTWYTQWFSKAZPZ-UHFFFAOYSA-N
XLogP-2.75
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 5-2.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18490876
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18487379
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18490879
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 25262445
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18489659
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 51037516
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18489764
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18490892
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257
2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18218474
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489477

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid (CID 18489474) is 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid is CSCCC(NC(=O)CN)C(=O)NC(C)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is CTWYTQWFSKAZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O6S/c1-7(11(20)17-9(6-18)13(22)23)15-12(21)8(3-4-24-2)16-10(19)5-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,19)(H,17,20)(H,22,23).
What are the key properties of 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 364.42 g/mol, XLogP of -2.75, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18489474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).