methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C16H23NO6 — CID 10496271

IUPACmethyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](N)[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C16H23NO6/c1-16(2)22-12(14(23-16)13(17)15(18)20-4)9-21-11-7-5-10(19-3)6-8-11/h5-8,12-14H,9,17H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyOANNVNVYQXCIDJ-MELADBBJSA-N
MW325.36 g/mol
LogP1.09
Rot. Bonds6

About methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 10496271) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID10496271
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Namemethyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](N)[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C16H23NO6/c1-16(2)22-12(14(23-16)13(17)15(18)20-4)9-21-11-7-5-10(19-3)6-8-11/h5-8,12-14H,9,17H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyOANNVNVYQXCIDJ-MELADBBJSA-N
XLogP1.09
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 10496271) is methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is COC(=O)[C@@H](N)[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is OANNVNVYQXCIDJ-MELADBBJSA-N. The full InChI is InChI=1S/C16H23NO6/c1-16(2)22-12(14(23-16)13(17)15(18)20-4)9-21-11-7-5-10(19-3)6-8-11/h5-8,12-14H,9,17H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 325.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 10496271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).