8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid

C13H24N2O5 — CID 118550149

IUPAC8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
SMILESNCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c14-9-5-6-10(13(19)20)15-11(16)7-3-1-2-4-8-12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyIAZNXRDRJUDVHF-JTQLQIEISA-N
MW288.34 g/mol
LogP0.72
Rot. Bonds12

About 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid

8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid (PubChem CID 118550149) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
PubChem CID118550149
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
SMILESNCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c14-9-5-6-10(13(19)20)15-11(16)7-3-1-2-4-8-12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyIAZNXRDRJUDVHF-JTQLQIEISA-N
XLogP0.72
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
20-[[(1S)-4-[[(1S)-4-[[(1S)-4-[[(1S)-4-[2-[(1S)-5-amino-1-carboxypentyl]hydrazinyl]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87646960
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
5-[(1,5-diamino-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
CID 172572063
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid?
The IUPAC name of 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid (CID 118550149) is 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid is NCCC[C@H](NC(=O)CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid?
The InChIKey is IAZNXRDRJUDVHF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O5/c14-9-5-6-10(13(19)20)15-11(16)7-3-1-2-4-8-12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid?
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.72, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 118550149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).