3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid

C27H39N3O5 — CID 142313484

IUPAC3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid
SMILESC/C=C\C(=N/C)C(=O)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)O)c3)CC2)C1
InChIInChI=1S/C27H39N3O5/c1-3-5-24(28-2)26(33)30-16-19-35-27(21-30)11-14-29(15-12-27)13-8-22-6-4-7-23(20-22)9-17-34-18-10-25(31)32/h3-7,20H,8-19,21H2,1-2H3,(H,31,32)/b5-3-,28-24+
InChIKeyUOWRCYDHPXIQDX-NSZCZCCJSA-N
MW485.63 g/mol
LogP2.60
Rot. Bonds11

About 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid

3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid (PubChem CID 142313484) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid
PubChem CID142313484
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid
SMILESC/C=C\C(=N/C)C(=O)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)O)c3)CC2)C1
InChIInChI=1S/C27H39N3O5/c1-3-5-24(28-2)26(33)30-16-19-35-27(21-30)11-14-29(15-12-27)13-8-22-6-4-7-23(20-22)9-17-34-18-10-25(31)32/h3-7,20H,8-19,21H2,1-2H3,(H,31,32)/b5-3-,28-24+
InChIKeyUOWRCYDHPXIQDX-NSZCZCCJSA-N
XLogP2.60
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid (CID 142313484) is 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid is C/C=C\C(=N/C)C(=O)N1CCOC2(CCN(CCc3cccc(CCOCCC(=O)O)c3)CC2)C1.
What is the InChIKey of 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid?
The InChIKey is UOWRCYDHPXIQDX-NSZCZCCJSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-3-5-24(28-2)26(33)30-16-19-35-27(21-30)11-14-29(15-12-27)13-8-22-6-4-7-23(20-22)9-17-34-18-10-25(31)32/h3-7,20H,8-19,21H2,1-2H3,(H,31,32)/b5-3-,28-24+.
What are the key properties of 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid?
3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid has a molecular weight of 485.63 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 142313484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).