1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C16H28N2O5 — CID 120699966

IUPAC1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CNC(=O)C(C)(C)C)(C(=O)O)C1(C)C
InChIInChI=1S/C16H28N2O5/c1-7-23-10-8-16(13(21)22,15(10,5)6)18-11(19)9-17-12(20)14(2,3)4/h10H,7-9H2,1-6H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyRSQVVZOPYLETQX-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.92
Rot. Bonds6

About 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699966) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699966
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CNC(=O)C(C)(C)C)(C(=O)O)C1(C)C
InChIInChI=1S/C16H28N2O5/c1-7-23-10-8-16(13(21)22,15(10,5)6)18-11(19)9-17-12(20)14(2,3)4/h10H,7-9H2,1-6H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyRSQVVZOPYLETQX-UHFFFAOYSA-N
XLogP0.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699966) is 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CNC(=O)C(C)(C)C)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is RSQVVZOPYLETQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-7-23-10-8-16(13(21)22,15(10,5)6)18-11(19)9-17-12(20)14(2,3)4/h10H,7-9H2,1-6H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).