3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C14H23N5O8 — CID 18249039

IUPAC3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(14(26)27)18-10(21)5-17-13(25)8(2-3-9(16)20)19-12(24)7(15)4-11(22)23/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)
InChIKeyCVWXRJMGMWGQGV-UHFFFAOYSA-N
MW389.37 g/mol
LogP-3.76
Rot. Bonds12

About 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18249039) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18249039
Molecular FormulaC14H23N5O8
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(14(26)27)18-10(21)5-17-13(25)8(2-3-9(16)20)19-12(24)7(15)4-11(22)23/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)
InChIKeyCVWXRJMGMWGQGV-UHFFFAOYSA-N
XLogP-3.76
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 5-3.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic 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

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 18235107
3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248899
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
CID 22653015
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]butanedioic acid
CID 22654616
(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 25062155
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 22657005
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22704973
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22704978
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 22654593
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 22652207
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
5-amino-2-[[2-[2-[[4-amino-2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]propanoylamino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-5-oxopentanoic acid
CID 21293219

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18249039) is 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CVWXRJMGMWGQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8/c1-6(14(26)27)18-10(21)5-17-13(25)8(2-3-9(16)20)19-12(24)7(15)4-11(22)23/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27).
What are the key properties of 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 389.37 g/mol, XLogP of -3.76, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).