3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate

C22H42N2O4 — CID 152763799

IUPAC3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate
SMILESCC(C)CCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCCC(C)C)C1
InChIInChI=1S/C22H42N2O4/c1-15(2)8-10-27-19(25)18(23)22(7)13-17(12-21(5,6)14-22)24-20(26)28-11-9-16(3)4/h15-18H,8-14,23H2,1-7H3,(H,24,26)
InChIKeyXHNYSGRHQJKFOC-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.26
Rot. Bonds9

About 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate

3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate (PubChem CID 152763799) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate
PubChem CID152763799
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Name3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate
SMILESCC(C)CCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCCC(C)C)C1
InChIInChI=1S/C22H42N2O4/c1-15(2)8-10-27-19(25)18(23)22(7)13-17(12-21(5,6)14-22)24-20(26)28-11-9-16(3)4/h15-18H,8-14,23H2,1-7H3,(H,24,26)
InChIKeyXHNYSGRHQJKFOC-UHFFFAOYSA-N
XLogP4.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate?
The IUPAC name of 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate (CID 152763799) is 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate.
What is the SMILES notation for 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate?
The canonical SMILES for 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate is CC(C)CCOC(=O)NC1CC(C)(C)CC(C)(C(N)C(=O)OCCC(C)C)C1.
What is the InChIKey of 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate?
The InChIKey is XHNYSGRHQJKFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-15(2)8-10-27-19(25)18(23)22(7)13-17(12-21(5,6)14-22)24-20(26)28-11-9-16(3)4/h15-18H,8-14,23H2,1-7H3,(H,24,26).
What are the key properties of 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate?
3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate has a molecular weight of 398.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-amino-2-[1,3,3-trimethyl-5-(3-methylbutoxycarbonylamino)cyclohexyl]acetate is sourced from PubChem (CID 152763799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).