2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C18H35NO6 — CID 56932299

IUPAC2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)C(=O)O.CC(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1
InChIInChI=1S/C13H25NO4.C5H10O2/c1-9(2)16-12(15)8-11-7-10(5-6-14)17-13(3,4)18-11;1-5(2,3)4(6)7/h9-11H,5-8,14H2,1-4H3;1-3H3,(H,6,7)/t10-,11-;/m1./s1
InChIKeyBIUSBRHPRMRRMM-NDXYWBNTSA-N
MW361.48 g/mol
LogP2.70
Rot. Bonds5

About 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 56932299) has the molecular formula C18H35NO6 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID56932299
Molecular FormulaC18H35NO6
Molecular Weight361.48 g/mol
Exact Mass361.25
IUPAC Name2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)C(=O)O.CC(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1
InChIInChI=1S/C13H25NO4.C5H10O2/c1-9(2)16-12(15)8-11-7-10(5-6-14)17-13(3,4)18-11;1-5(2,3)4(6)7/h9-11H,5-8,14H2,1-4H3;1-3H3,(H,6,7)/t10-,11-;/m1./s1
InChIKeyBIUSBRHPRMRRMM-NDXYWBNTSA-N
XLogP2.70
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 56932299) is 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)C(=O)O.CC(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is BIUSBRHPRMRRMM-NDXYWBNTSA-N. The full InChI is InChI=1S/C13H25NO4.C5H10O2/c1-9(2)16-12(15)8-11-7-10(5-6-14)17-13(3,4)18-11;1-5(2,3)4(6)7/h9-11H,5-8,14H2,1-4H3;1-3H3,(H,6,7)/t10-,11-;/m1./s1.
What are the key properties of 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 361.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;propan-2-yl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 56932299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).