18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid

C24H46N2O5 — CID 177296826

IUPAC18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
SMILESNCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46N2O5/c25-20-16-15-17-21(24(30)31)26-22(27)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(28)29/h21H,1-20,25H2,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyOJLBCUCOWOXENO-NRFANRHFSA-N
MW442.64 g/mol
LogP5.01
Rot. Bonds23

About 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid (PubChem CID 177296826) has the molecular formula C24H46N2O5 and a molecular weight of 442.64 g/mol. Its IUPAC name is 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
PubChem CID177296826
Molecular FormulaC24H46N2O5
Molecular Weight442.64 g/mol
Exact Mass442.34
IUPAC Name18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
SMILESNCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46N2O5/c25-20-16-15-17-21(24(30)31)26-22(27)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(28)29/h21H,1-20,25H2,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyOJLBCUCOWOXENO-NRFANRHFSA-N
XLogP5.01
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.01
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
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
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
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
CID 155319942
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate
CID 118533382
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 153337469

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid (CID 177296826) is 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid is NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
The InChIKey is OJLBCUCOWOXENO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H46N2O5/c25-20-16-15-17-21(24(30)31)26-22(27)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(28)29/h21H,1-20,25H2,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1.
What are the key properties of 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid has a molecular weight of 442.64 g/mol, XLogP of 5.01, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 177296826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).