3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid

C16H29NO4 — CID 175070121

IUPAC3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid
SMILESCCOC(=O)N(C(CC(=O)O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-21-15(20)17(16(2,3)4)13(11-14(18)19)12-9-7-6-8-10-12/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyAHNVUZIMNMERQM-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.67
Rot. Bonds5

About 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid

3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid (PubChem CID 175070121) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid
PubChem CID175070121
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid
SMILESCCOC(=O)N(C(CC(=O)O)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-21-15(20)17(16(2,3)4)13(11-14(18)19)12-9-7-6-8-10-12/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyAHNVUZIMNMERQM-UHFFFAOYSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid (CID 175070121) is 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid is CCOC(=O)N(C(CC(=O)O)C1CCCCC1)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid?
The InChIKey is AHNVUZIMNMERQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-21-15(20)17(16(2,3)4)13(11-14(18)19)12-9-7-6-8-10-12/h12-13H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid?
3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid has a molecular weight of 299.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(ethoxycarbonyl)amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 175070121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).