2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C16H30N4O6S — CID 18742051

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C16H30N4O6S/c1-4-9(2)13(16(25)26)20-12(22)7-18-15(24)11(5-6-27-3)19-14(23)10(17)8-21/h9-11,13,21H,4-8,17H2,1-3H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26)
InChIKeyXKMGLUVESJNPJL-UHFFFAOYSA-N
MW406.51 g/mol
LogP-1.72
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 18742051) has the molecular formula C16H30N4O6S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID18742051
Molecular FormulaC16H30N4O6S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C16H30N4O6S/c1-4-9(2)13(16(25)26)20-12(22)7-18-15(24)11(5-6-27-3)19-14(23)10(17)8-21/h9-11,13,21H,4-8,17H2,1-3H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26)
InChIKeyXKMGLUVESJNPJL-UHFFFAOYSA-N
XLogP-1.72
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18299289
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18741653
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19954921
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18313232
(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 156905826
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 22705469
(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 45486311
2-[[2-[[6-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 175475864
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22698725
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18252738
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19997281
(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 131738784

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 18742051) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is XKMGLUVESJNPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S/c1-4-9(2)13(16(25)26)20-12(22)7-18-15(24)11(5-6-27-3)19-14(23)10(17)8-21/h9-11,13,21H,4-8,17H2,1-3H3,(H,18,24)(H,19,23)(H,20,22)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 406.51 g/mol, XLogP of -1.72, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18742051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).