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

C16H30N4O6S2 — CID 19999530

IUPAC2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C16H30N4O6S2/c1-9(13(22)19-11(16(25)26)5-7-28-3)18-15(24)12(8-21)20-14(23)10(17)4-6-27-2/h9-12,21H,4-8,17H2,1-3H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)
InChIKeyAYFXEDOOAYIFSN-UHFFFAOYSA-N
MW438.57 g/mol
LogP-1.63
Rot. Bonds14

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

2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 19999530) has the molecular formula C16H30N4O6S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID19999530
Molecular FormulaC16H30N4O6S2
Molecular Weight438.57 g/mol
Exact Mass438.16
IUPAC Name2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C16H30N4O6S2/c1-9(13(22)19-11(16(25)26)5-7-28-3)18-15(24)12(8-21)20-14(23)10(17)4-6-27-2/h9-12,21H,4-8,17H2,1-3H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)
InChIKeyAYFXEDOOAYIFSN-UHFFFAOYSA-N
XLogP-1.63
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18310543
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19999522
(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-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999730
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18312139
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-[[5-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18310375
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18222970
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251302
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
CID 18222677

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 19999530) is 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is AYFXEDOOAYIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S2/c1-9(13(22)19-11(16(25)26)5-7-28-3)18-15(24)12(8-21)20-14(23)10(17)4-6-27-2/h9-12,21H,4-8,17H2,1-3H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 438.57 g/mol, XLogP of -1.63, 14 rotatable bonds, 6 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]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19999530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).