4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C21H38N4O8 — CID 18295517

IUPAC4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H38N4O8/c1-6-11(4)16(22)20(31)24-14(9-10(2)3)19(30)23-13(7-8-15(27)28)18(29)25-17(12(5)26)21(32)33/h10-14,16-17,26H,6-9,22H2,1-5H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
InChIKeyDFZUBWQHXVFVCL-UHFFFAOYSA-N
MW474.56 g/mol
LogP-0.81
Rot. Bonds15

About 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 18295517) has the molecular formula C21H38N4O8 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
PubChem CID18295517
Molecular FormulaC21H38N4O8
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H38N4O8/c1-6-11(4)16(22)20(31)24-14(9-10(2)3)19(30)23-13(7-8-15(27)28)18(29)25-17(12(5)26)21(32)33/h10-14,16-17,26H,6-9,22H2,1-5H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
InChIKeyDFZUBWQHXVFVCL-UHFFFAOYSA-N
XLogP-0.81
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18747301
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18295597
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18295458
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18297901
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293626
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18295729
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293615
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18295113
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 145458048
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18294138
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18297507
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18500807

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 18295517) is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The InChIKey is DFZUBWQHXVFVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O8/c1-6-11(4)16(22)20(31)24-14(9-10(2)3)19(30)23-13(7-8-15(27)28)18(29)25-17(12(5)26)21(32)33/h10-14,16-17,26H,6-9,22H2,1-5H3,(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33).
What are the key properties of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 474.56 g/mol, XLogP of -0.81, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18295517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).