4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C18H32N4O8 — CID 22704753

IUPAC4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C18H32N4O8/c1-8(2)7-11(19)15(26)21-12(5-6-13(24)25)16(27)22-14(10(4)23)17(28)20-9(3)18(29)30/h8-12,14,23H,5-7,19H2,1-4H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)
InChIKeyXWUGJJCNBNTTET-UHFFFAOYSA-N
MW432.47 g/mol
LogP-1.84
Rot. Bonds13

About 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22704753) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22704753
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Name4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C18H32N4O8/c1-8(2)7-11(19)15(26)21-12(5-6-13(24)25)16(27)22-14(10(4)23)17(28)20-9(3)18(29)30/h8-12,14,23H,5-7,19H2,1-4H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)
InChIKeyXWUGJJCNBNTTET-UHFFFAOYSA-N
XLogP-1.84
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 5-1.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252989
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704813
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696912
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18222260
4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704499
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18298666
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 175832028
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10235070
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18301052
4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22704928
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10235111
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18300843

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22704753) is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O.
What is the InChIKey of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is XWUGJJCNBNTTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O8/c1-8(2)7-11(19)15(26)21-12(5-6-13(24)25)16(27)22-14(10(4)23)17(28)20-9(3)18(29)30/h8-12,14,23H,5-7,19H2,1-4H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30).
What are the key properties of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 432.47 g/mol, XLogP of -1.84, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).