5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid

C17H29NO4 — CID 22567682

IUPAC5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCC(=CCCCC(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(21)18(4)14-11-9-13(10-12-14)7-5-6-8-15(19)20/h7,14H,5-6,8-12H2,1-4H3,(H,19,20)/b13-7-
InChIKeyBCZOXLYHXQUEEV-QPEQYQDCSA-N
MW311.42 g/mol
LogP3.98
Rot. Bonds5

About 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid

5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid (PubChem CID 22567682) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid.

Molecular Properties

Compound Name5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid
PubChem CID22567682
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid
SMILESCN(C(=O)OC(C)(C)C)C1CCC(=CCCCC(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(21)18(4)14-11-9-13(10-12-14)7-5-6-8-15(19)20/h7,14H,5-6,8-12H2,1-4H3,(H,19,20)/b13-7-
InChIKeyBCZOXLYHXQUEEV-QPEQYQDCSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid?
The IUPAC name of 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid (CID 22567682) is 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid.
What is the SMILES notation for 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid?
The canonical SMILES for 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid is CN(C(=O)OC(C)(C)C)C1CCC(=CCCCC(=O)O)CC1.
What is the InChIKey of 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid?
The InChIKey is BCZOXLYHXQUEEV-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H29NO4/c1-17(2,3)22-16(21)18(4)14-11-9-13(10-12-14)7-5-6-8-15(19)20/h7,14H,5-6,8-12H2,1-4H3,(H,19,20)/b13-7-.
What are the key properties of 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid?
5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid has a molecular weight of 311.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexylidene]pentanoic acid is sourced from PubChem (CID 22567682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).