5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid

C15H25N5O9 — CID 18234627

IUPAC5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H25N5O9/c1-6(16)12(25)18-7(2-3-11(23)24)13(26)19-8(4-10(17)22)14(27)20-9(5-21)15(28)29/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,25)(H,19,26)(H,20,27)(H,23,24)(H,28,29)
InChIKeyVIPNJOJWPGVIQE-UHFFFAOYSA-N
MW419.39 g/mol
LogP-4.39
Rot. Bonds13

About 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid

5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid (PubChem CID 18234627) has the molecular formula C15H25N5O9 and a molecular weight of 419.39 g/mol. Its IUPAC name is 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
PubChem CID18234627
Molecular FormulaC15H25N5O9
Molecular Weight419.39 g/mol
Exact Mass419.17
IUPAC Name5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H25N5O9/c1-6(16)12(25)18-7(2-3-11(23)24)13(26)19-8(4-10(17)22)14(27)20-9(5-21)15(28)29/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,25)(H,19,26)(H,20,27)(H,23,24)(H,28,29)
InChIKeyVIPNJOJWPGVIQE-UHFFFAOYSA-N
XLogP-4.39
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 5-4.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-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

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 145453522
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18233689
5-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18233680
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18235072
5-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18218348
2-[[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18236995
4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18218507
(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 175845415

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid (CID 18234627) is 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The InChIKey is VIPNJOJWPGVIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O9/c1-6(16)12(25)18-7(2-3-11(23)24)13(26)19-8(4-10(17)22)14(27)20-9(5-21)15(28)29/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,25)(H,19,26)(H,20,27)(H,23,24)(H,28,29).
What are the key properties of 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid has a molecular weight of 419.39 g/mol, XLogP of -4.39, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18234627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).