3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid

C15H27NO4 — CID 175070205

IUPAC3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid
SMILESCCOC(=O)N(C(C)C)C(CC(=O)O)C1CCCCC1
InChIInChI=1S/C15H27NO4/c1-4-20-15(19)16(11(2)3)13(10-14(17)18)12-8-6-5-7-9-12/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyPYORLWXBYWBCRM-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.28
Rot. Bonds6

About 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid

3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid (PubChem CID 175070205) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid
PubChem CID175070205
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid
SMILESCCOC(=O)N(C(C)C)C(CC(=O)O)C1CCCCC1
InChIInChI=1S/C15H27NO4/c1-4-20-15(19)16(11(2)3)13(10-14(17)18)12-8-6-5-7-9-12/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyPYORLWXBYWBCRM-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid (CID 175070205) is 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid is CCOC(=O)N(C(C)C)C(CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid?
The InChIKey is PYORLWXBYWBCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-20-15(19)16(11(2)3)13(10-14(17)18)12-8-6-5-7-9-12/h11-13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid?
3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid has a molecular weight of 285.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[ethoxycarbonyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 175070205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).