1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C20H34N2O5 — CID 120700047

IUPAC1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)NC(=O)CC2CCCCC2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H34N2O5/c1-5-27-15-12-20(18(25)26,19(15,3)4)22-17(24)13(2)21-16(23)11-14-9-7-6-8-10-14/h13-15H,5-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyVBTZSLOEYVRTJN-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.24
Rot. Bonds8

About 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700047) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700047
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)NC(=O)CC2CCCCC2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H34N2O5/c1-5-27-15-12-20(18(25)26,19(15,3)4)22-17(24)13(2)21-16(23)11-14-9-7-6-8-10-14/h13-15H,5-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyVBTZSLOEYVRTJN-UHFFFAOYSA-N
XLogP2.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700047) is 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)C(C)NC(=O)CC2CCCCC2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is VBTZSLOEYVRTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-5-27-15-12-20(18(25)26,19(15,3)4)22-17(24)13(2)21-16(23)11-14-9-7-6-8-10-14/h13-15H,5-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).