3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid

C22H39NO3 — CID 167209064

IUPAC3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid
SMILESCCCCCC1CC1C/C=C\CCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C22H39NO3/c1-2-3-10-13-19-18-20(19)14-11-8-6-4-5-7-9-12-15-21(24)23-17-16-22(25)26/h8,11,19-20H,2-7,9-10,12-18H2,1H3,(H,23,24)(H,25,26)/b11-8-
InChIKeyBCDYRRXNBQXMIA-FLIBITNWSA-N
MW365.56 g/mol
LogP5.47
Rot. Bonds17

About 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid

3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid (PubChem CID 167209064) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid
PubChem CID167209064
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid
SMILESCCCCCC1CC1C/C=C\CCCCCCCC(=O)NCCC(=O)O
InChIInChI=1S/C22H39NO3/c1-2-3-10-13-19-18-20(19)14-11-8-6-4-5-7-9-12-15-21(24)23-17-16-22(25)26/h8,11,19-20H,2-7,9-10,12-18H2,1H3,(H,23,24)(H,25,26)/b11-8-
InChIKeyBCDYRRXNBQXMIA-FLIBITNWSA-N
XLogP5.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid (CID 167209064) is 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid is CCCCCC1CC1C/C=C\CCCCCCCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid?
The InChIKey is BCDYRRXNBQXMIA-FLIBITNWSA-N. The full InChI is InChI=1S/C22H39NO3/c1-2-3-10-13-19-18-20(19)14-11-8-6-4-5-7-9-12-15-21(24)23-17-16-22(25)26/h8,11,19-20H,2-7,9-10,12-18H2,1H3,(H,23,24)(H,25,26)/b11-8-.
What are the key properties of 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid?
3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid has a molecular weight of 365.56 g/mol, XLogP of 5.47, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-11-(2-pentylcyclopropyl)undec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 167209064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).