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

C15H26N4O8S — CID 18310543

IUPAC2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8S/c1-7(17-13(24)8(16)3-4-28-2)12(23)19-10(6-20)14(25)18-9(15(26)27)5-11(21)22/h7-10,20H,3-6,16H2,1-2H3,(H,17,24)(H,18,25)(H,19,23)(H,21,22)(H,26,27)
InChIKeyVBTVJRIDTQZNMO-UHFFFAOYSA-N
MW422.46 g/mol
LogP-2.91
Rot. Bonds13

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

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18310543) has the molecular formula C15H26N4O8S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID18310543
Molecular FormulaC15H26N4O8S
Molecular Weight422.46 g/mol
Exact Mass422.15
IUPAC Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8S/c1-7(17-13(24)8(16)3-4-28-2)12(23)19-10(6-20)14(25)18-9(15(26)27)5-11(21)22/h7-10,20H,3-6,16H2,1-2H3,(H,17,24)(H,18,25)(H,19,23)(H,21,22)(H,26,27)
InChIKeyVBTVJRIDTQZNMO-UHFFFAOYSA-N
XLogP-2.91
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
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-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18222968
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19999530
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311439
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19999522
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311751
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18310310
(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-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18312139
6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]hexanoic acid
CID 18311450
2-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18310375

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18310543) is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is VBTVJRIDTQZNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O8S/c1-7(17-13(24)8(16)3-4-28-2)12(23)19-10(6-20)14(25)18-9(15(26)27)5-11(21)22/h7-10,20H,3-6,16H2,1-2H3,(H,17,24)(H,18,25)(H,19,23)(H,21,22)(H,26,27).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid?
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 422.46 g/mol, XLogP of -2.91, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18310543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).