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

C15H25N5O8 — CID 18248899

IUPAC3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C15H25N5O8/c1-6(12(24)19-7(2)15(27)28)18-14(26)9(3-4-10(17)21)20-13(25)8(16)5-11(22)23/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)
InChIKeyJBMZBZMRMSCPGI-UHFFFAOYSA-N
MW403.39 g/mol
LogP-3.37
Rot. Bonds12

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

3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18248899) has the molecular formula C15H25N5O8 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18248899
Molecular FormulaC15H25N5O8
Molecular Weight403.39 g/mol
Exact Mass403.17
IUPAC Name3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C15H25N5O8/c1-6(12(24)19-7(2)15(27)28)18-14(26)9(3-4-10(17)21)20-13(25)8(16)5-11(22)23/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)
InChIKeyJBMZBZMRMSCPGI-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 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246642
2-[[5-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18246632
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 22654593
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
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175912035
3-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18479222
2-[[5-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18479282
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22652215
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692
4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22704928
5-amino-2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22702581
(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 88715906

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 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) is 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(C)NC(=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-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JBMZBZMRMSCPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O8/c1-6(12(24)19-7(2)15(27)28)18-14(26)9(3-4-10(17)21)20-13(25)8(16)5-11(22)23/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 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic 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 3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18248899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).