1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C18H32N2O5 — CID 120700108

IUPAC1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCCNC(=O)C(C)(C)C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H32N2O5/c1-7-25-12-11-18(15(23)24,17(12,5)6)20-13(21)9-8-10-19-14(22)16(2,3)4/h12H,7-11H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyAYHDBIYZQHVBLW-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.70
Rot. Bonds8

About 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700108) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700108
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCCNC(=O)C(C)(C)C)(C(=O)O)C1(C)C
InChIInChI=1S/C18H32N2O5/c1-7-25-12-11-18(15(23)24,17(12,5)6)20-13(21)9-8-10-19-14(22)16(2,3)4/h12H,7-11H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyAYHDBIYZQHVBLW-UHFFFAOYSA-N
XLogP1.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699966
1-(3-cyclopropylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700240
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700341
1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700441
3-ethoxy-2,2-dimethyl-1-[(2-propoxyacetyl)amino]cyclobutane-1-carboxylic acid
CID 120699517
1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699694
3-ethoxy-2,2-dimethyl-1-[[2-(3-methylcyclohexyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700400
3-ethoxy-1-(3-ethylheptanoylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700585
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
1-[3-(5-chlorothiophen-2-yl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700609
1-[[4-(2,2-dimethylpropanoylamino)butanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 81369445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700108) is 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CCCNC(=O)C(C)(C)C)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is AYHDBIYZQHVBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-7-25-12-11-18(15(23)24,17(12,5)6)20-13(21)9-8-10-19-14(22)16(2,3)4/h12H,7-11H2,1-6H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).