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

C18H30N4O9 — CID 22704499

IUPAC4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H30N4O9/c1-8(2)6-10(19)15(27)21-11(4-5-13(23)24)16(28)22-12(7-14(25)26)17(29)20-9(3)18(30)31/h8-12H,4-7,19H2,1-3H3,(H,20,29)(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,30,31)
InChIKeyZHCKRDMRKLMQLM-UHFFFAOYSA-N
MW446.46 g/mol
LogP-1.74
Rot. Bonds14

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

4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22704499) has the molecular formula C18H30N4O9 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22704499
Molecular FormulaC18H30N4O9
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H30N4O9/c1-8(2)6-10(19)15(27)21-11(4-5-13(23)24)16(28)22-12(7-14(25)26)17(29)20-9(3)18(30)31/h8-12H,4-7,19H2,1-3H3,(H,20,29)(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,30,31)
InChIKeyZHCKRDMRKLMQLM-UHFFFAOYSA-N
XLogP-1.74
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-1.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18250596
4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22704928
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 22703648
4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704514
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704813
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704753
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18248570
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248799
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 22703768
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 134825409
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22702558

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22704499) is 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ZHCKRDMRKLMQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O9/c1-8(2)6-10(19)15(27)21-11(4-5-13(23)24)16(28)22-12(7-14(25)26)17(29)20-9(3)18(30)31/h8-12H,4-7,19H2,1-3H3,(H,20,29)(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 446.46 g/mol, XLogP of -1.74, 14 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-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).