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

C15H28N4O8S — CID 18742237

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)C(N)CO)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)O
InChIInChI=1S/C15H28N4O8S/c1-7(22)11(14(25)18-10(6-21)15(26)27)19-13(24)9(3-4-28-2)17-12(23)8(16)5-20/h7-11,20-22H,3-6,16H2,1-2H3,(H,17,23)(H,18,25)(H,19,24)(H,26,27)
InChIKeyLDZZEVQXCVTJCK-UHFFFAOYSA-N
MW424.48 g/mol
LogP-4.03
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18742237) has the molecular formula C15H28N4O8S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18742237
Molecular FormulaC15H28N4O8S
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)C(N)CO)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)O
InChIInChI=1S/C15H28N4O8S/c1-7(22)11(14(25)18-10(6-21)15(26)27)19-13(24)9(3-4-28-2)17-12(23)8(16)5-20/h7-11,20-22H,3-6,16H2,1-2H3,(H,17,23)(H,18,25)(H,19,24)(H,26,27)
InChIKeyLDZZEVQXCVTJCK-UHFFFAOYSA-N
XLogP-4.03
TPSA211.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 5-4.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742297
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18224029
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253201
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19997855
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300664
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18253132
(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-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18224033
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658711
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251606
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22657187

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid (CID 18742237) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is CSCCC(NC(=O)C(N)CO)C(=O)NC(C(=O)NC(CO)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is LDZZEVQXCVTJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O8S/c1-7(22)11(14(25)18-10(6-21)15(26)27)19-13(24)9(3-4-28-2)17-12(23)8(16)5-20/h7-11,20-22H,3-6,16H2,1-2H3,(H,17,23)(H,18,25)(H,19,24)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 424.48 g/mol, XLogP of -4.03, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18742237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).