4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

C18H30N4O9 — CID 18250596

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

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

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 18250596) has the molecular formula C18H30N4O9 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
PubChem CID18250596
Molecular FormulaC18H30N4O9
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H30N4O9/c1-8(2)6-12(22-15(27)10(19)7-14(25)26)17(29)21-11(4-5-13(23)24)16(28)20-9(3)18(30)31/h8-12H,4-7,19H2,1-3H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)(H,30,31)
InChIKeySYFGXLOJQUMSQY-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-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704499
3-amino-4-[[1-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 14853610
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 11535013
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941591
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
4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22704928
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266425
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11227933
3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250734
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704813
3-amino-4-[[1-[[5-amino-1-[[1-[[1-(1-carboxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 23354938

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (CID 18250596) is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The InChIKey is SYFGXLOJQUMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O9/c1-8(2)6-12(22-15(27)10(19)7-14(25)26)17(29)21-11(4-5-13(23)24)16(28)20-9(3)18(30)31/h8-12H,4-7,19H2,1-3H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)(H,30,31).
What are the key properties of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-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-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18250596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).