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

C15H25N5O8 — CID 18234613

IUPAC5-[[4-amino-1-(1-carboxyethylamino)-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(C)C(=O)O
InChIInChI=1S/C15H25N5O8/c1-6(16)12(24)19-8(3-4-11(22)23)13(25)20-9(5-10(17)21)14(26)18-7(2)15(27)28/h6-9H,3-5,16H2,1-2H3,(H2,17,21)(H,18,26)(H,19,24)(H,20,25)(H,22,23)(H,27,28)
InChIKeyHYEMOJAEEOZHGS-UHFFFAOYSA-N
MW403.39 g/mol
LogP-3.37
Rot. Bonds12

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

5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid (PubChem CID 18234613) has the molecular formula C15H25N5O8 and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
PubChem CID18234613
Molecular FormulaC15H25N5O8
Molecular Weight403.39 g/mol
Exact Mass403.17
IUPAC Name5-[[4-amino-1-(1-carboxyethylamino)-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(C)C(=O)O
InChIInChI=1S/C15H25N5O8/c1-6(16)12(24)19-8(3-4-11(22)23)13(25)20-9(5-10(17)21)14(26)18-7(2)15(27)28/h6-9H,3-5,16H2,1-2H3,(H2,17,21)(H,18,26)(H,19,24)(H,20,25)(H,22,23)(H,27,28)
InChIKeyHYEMOJAEEOZHGS-UHFFFAOYSA-N
XLogP-3.37
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 5-3.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(2-aminopropanoylamino)-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18218343
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627
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
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]pentanedioic acid
CID 18233679
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18232688
4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18234969
5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234620
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-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid (CID 18234613) is 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-amino-1-(1-carboxyethylamino)-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(C)C(=O)O.
What is the InChIKey of 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The InChIKey is HYEMOJAEEOZHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O8/c1-6(16)12(24)19-8(3-4-11(22)23)13(25)20-9(5-10(17)21)14(26)18-7(2)15(27)28/h6-9H,3-5,16H2,1-2H3,(H2,17,21)(H,18,26)(H,19,24)(H,20,25)(H,22,23)(H,27,28).
What are the key properties of 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid has a molecular weight of 403.39 g/mol, XLogP of -3.37, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18234613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).