4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C15H24N4O9 — CID 18265332

IUPAC4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O9/c1-7(15(27)28)18-14(26)9(3-5-12(23)24)19-10(20)6-17-13(25)8(16)2-4-11(21)22/h7-9H,2-6,16H2,1H3,(H,17,25)(H,18,26)(H,19,20)(H,21,22)(H,23,24)(H,27,28)
InChIKeyBMYIAIUUEUAOOR-UHFFFAOYSA-N
MW404.38 g/mol
LogP-2.77
Rot. Bonds13

About 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18265332) has the molecular formula C15H24N4O9 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID18265332
Molecular FormulaC15H24N4O9
Molecular Weight404.38 g/mol
Exact Mass404.15
IUPAC Name4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O9/c1-7(15(27)28)18-14(26)9(3-5-12(23)24)19-10(20)6-17-13(25)8(16)2-4-11(21)22/h7-9H,2-6,16H2,1H3,(H,17,25)(H,18,26)(H,19,20)(H,21,22)(H,23,24)(H,27,28)
InChIKeyBMYIAIUUEUAOOR-UHFFFAOYSA-N
XLogP-2.77
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 5-2.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264447
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoic acid
CID 18479675
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264739
(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 25167013
(4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175711226
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265444
4-amino-5-[[4-carboxy-1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264453
4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697524
(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 25062155
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18265332) is 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is BMYIAIUUEUAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O9/c1-7(15(27)28)18-14(26)9(3-5-12(23)24)19-10(20)6-17-13(25)8(16)2-4-11(21)22/h7-9H,2-6,16H2,1H3,(H,17,25)(H,18,26)(H,19,20)(H,21,22)(H,23,24)(H,27,28).
What are the key properties of 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 404.38 g/mol, XLogP of -2.77, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).