1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate

C20H37N3O4 — CID 88936917

IUPAC1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate
SMILESCCCCNC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OC(C=O)CC)C1
InChIInChI=1S/C20H37N3O4/c1-6-8-9-22-18(26)23-14-10-19(3,4)13-20(5,11-14)16(21)17(25)27-15(7-2)12-24/h12,14-16H,6-11,13,21H2,1-5H3,(H2,22,23,26)
InChIKeyHQXUSPLMVGOGGW-UHFFFAOYSA-N
MW383.53 g/mol
LogP2.52
Rot. Bonds9

About 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate

1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate (PubChem CID 88936917) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Name1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate
PubChem CID88936917
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Name1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate
SMILESCCCCNC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OC(C=O)CC)C1
InChIInChI=1S/C20H37N3O4/c1-6-8-9-22-18(26)23-14-10-19(3,4)13-20(5,11-14)16(21)17(25)27-15(7-2)12-24/h12,14-16H,6-11,13,21H2,1-5H3,(H2,22,23,26)
InChIKeyHQXUSPLMVGOGGW-UHFFFAOYSA-N
XLogP2.52
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate?
The IUPAC name of 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate (CID 88936917) is 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate.
What is the SMILES notation for 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate?
The canonical SMILES for 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate is CCCCNC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OC(C=O)CC)C1.
What is the InChIKey of 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate?
The InChIKey is HQXUSPLMVGOGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-6-8-9-22-18(26)23-14-10-19(3,4)13-20(5,11-14)16(21)17(25)27-15(7-2)12-24/h12,14-16H,6-11,13,21H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate?
1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate has a molecular weight of 383.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate is sourced from PubChem (CID 88936917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).