3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid

C41H79NO2 — CID 129218068

IUPAC3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid
SMILESCCCCCCCCC1CC1CCCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCC(=O)O
InChIInChI=1S/C41H79NO2/c1-3-5-7-9-15-21-27-37-35-39(37)29-23-17-11-13-19-25-32-42(34-31-41(43)44)33-26-20-14-12-18-24-30-40-36-38(40)28-22-16-10-8-6-4-2/h37-40H,3-36H2,1-2H3,(H,43,44)
InChIKeyUVHDNAVGSAKNTL-UHFFFAOYSA-N
MW618.09 g/mol
LogP13.00
Rot. Bonds35

About 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid

3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid (PubChem CID 129218068) has the molecular formula C41H79NO2 and a molecular weight of 618.09 g/mol. Its IUPAC name is 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid
PubChem CID129218068
Molecular FormulaC41H79NO2
Molecular Weight618.09 g/mol
Exact Mass617.61
IUPAC Name3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid
SMILESCCCCCCCCC1CC1CCCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCC(=O)O
InChIInChI=1S/C41H79NO2/c1-3-5-7-9-15-21-27-37-35-39(37)29-23-17-11-13-19-25-32-42(34-31-41(43)44)33-26-20-14-12-18-24-30-40-36-38(40)28-22-16-10-8-6-4-2/h37-40H,3-36H2,1-2H3,(H,43,44)
InChIKeyUVHDNAVGSAKNTL-UHFFFAOYSA-N
XLogP13.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
3-(2-heptylcyclopropyl)propanoic acid
CID 75293982
10-(2-butylcyclopropyl)decanoic acid
CID 71374776
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
8-[[8-[(2-hexylcyclopropyl)methoxy]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoic acid
CID 151488711
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
3-[ethyl(hexadecyl)amino]propanoic acid
CID 58963935
3-[dodecyl(ethyl)amino]propanoic acid
CID 62065544
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
4-(didodecylamino)butanoic acid
CID 101313875

Frequently Asked Questions

What is the IUPAC name of 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid?
The IUPAC name of 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid (CID 129218068) is 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid.
What is the SMILES notation for 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid?
The canonical SMILES for 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid is CCCCCCCCC1CC1CCCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCC(=O)O.
What is the InChIKey of 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid?
The InChIKey is UVHDNAVGSAKNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO2/c1-3-5-7-9-15-21-27-37-35-39(37)29-23-17-11-13-19-25-32-42(34-31-41(43)44)33-26-20-14-12-18-24-30-40-36-38(40)28-22-16-10-8-6-4-2/h37-40H,3-36H2,1-2H3,(H,43,44).
What are the key properties of 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid?
3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid has a molecular weight of 618.09 g/mol, XLogP of 13.00, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid is sourced from PubChem (CID 129218068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).