2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C15H26N4O8S — CID 18489764

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8S/c1-28-5-4-8(17-11(21)6-16)13(24)19-10(7-20)14(25)18-9(15(26)27)2-3-12(22)23/h8-10,20H,2-7,16H2,1H3,(H,17,21)(H,18,25)(H,19,24)(H,22,23)(H,26,27)
InChIKeyISHSVWWNSHTCCZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP-2.91
Rot. Bonds14

About 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 18489764) has the molecular formula C15H26N4O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
PubChem CID18489764
Molecular FormulaC15H26N4O8S
Molecular Weight422.46 g/mol
Exact Mass422.15
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8S/c1-28-5-4-8(17-11(21)6-16)13(24)19-10(7-20)14(25)18-9(15(26)27)2-3-12(22)23/h8-10,20H,2-7,16H2,1H3,(H,17,21)(H,18,25)(H,19,24)(H,22,23)(H,26,27)
InChIKeyISHSVWWNSHTCCZ-UHFFFAOYSA-N
XLogP-2.91
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 5-2.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
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-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18490879
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18487379
(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
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487121
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18490876
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248811
2-[[4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18487178
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18489474
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18222970

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 18489764) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is CSCCC(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
The InChIKey is ISHSVWWNSHTCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O8S/c1-28-5-4-8(17-11(21)6-16)13(24)19-10(7-20)14(25)18-9(15(26)27)2-3-12(22)23/h8-10,20H,2-7,16H2,1H3,(H,17,21)(H,18,25)(H,19,24)(H,22,23)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 422.46 g/mol, XLogP of -2.91, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18489764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).