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

C14H23N5O8 — CID 18234620

IUPAC5-[[4-amino-1-(carboxymethylamino)-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)NCC(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(15)12(25)18-7(2-3-10(21)22)14(27)19-8(4-9(16)20)13(26)17-5-11(23)24/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,26)(H,18,25)(H,19,27)(H,21,22)(H,23,24)
InChIKeyCQJCIBWOVHEQSC-UHFFFAOYSA-N
MW389.37 g/mol
LogP-3.76
Rot. Bonds12

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

5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid (PubChem CID 18234620) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
PubChem CID18234620
Molecular FormulaC14H23N5O8
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name5-[[4-amino-1-(carboxymethylamino)-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)NCC(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(15)12(25)18-7(2-3-10(21)22)14(27)19-8(4-9(16)20)13(26)17-5-11(23)24/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,26)(H,18,25)(H,19,27)(H,21,22)(H,23,24)
InChIKeyCQJCIBWOVHEQSC-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 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetic acid
CID 18218293
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18233461
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18236598
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]acetyl]amino]pentanedioic acid
CID 18233519
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
4-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 22653382
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18235054
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18234301
5-[[4-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234627

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid (CID 18234620) is 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-amino-1-(carboxymethylamino)-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)NCC(=O)O.
What is the InChIKey of 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
The InChIKey is CQJCIBWOVHEQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8/c1-6(15)12(25)18-7(2-3-10(21)22)14(27)19-8(4-9(16)20)13(26)17-5-11(23)24/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,26)(H,18,25)(H,19,27)(H,21,22)(H,23,24).
What are the key properties of 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid?
5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic 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 5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18234620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).