methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate

C14H25NO7 — CID 102280522

IUPACmethyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate
SMILESCOC(=O)C(O)C[C@H](OC)[C@@H](NC(C)=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO7/c1-8(16)15-12(11-7-21-14(2,3)22-11)10(19-4)6-9(17)13(18)20-5/h9-12,17H,6-7H2,1-5H3,(H,15,16)/t9?,10-,11-,12+/m0/s1
InChIKeyIEPSZDGUBIKQOT-HSTDOPHLSA-N
MW319.35 g/mol
LogP-0.42
Rot. Bonds7

About methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate

methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate (PubChem CID 102280522) has the molecular formula C14H25NO7 and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate
PubChem CID102280522
Molecular FormulaC14H25NO7
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Namemethyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate
SMILESCOC(=O)C(O)C[C@H](OC)[C@@H](NC(C)=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO7/c1-8(16)15-12(11-7-21-14(2,3)22-11)10(19-4)6-9(17)13(18)20-5/h9-12,17H,6-7H2,1-5H3,(H,15,16)/t9?,10-,11-,12+/m0/s1
InChIKeyIEPSZDGUBIKQOT-HSTDOPHLSA-N
XLogP-0.42
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate?
The IUPAC name of methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate (CID 102280522) is methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate.
What is the SMILES notation for methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate?
The canonical SMILES for methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate is COC(=O)C(O)C[C@H](OC)[C@@H](NC(C)=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate?
The InChIKey is IEPSZDGUBIKQOT-HSTDOPHLSA-N. The full InChI is InChI=1S/C14H25NO7/c1-8(16)15-12(11-7-21-14(2,3)22-11)10(19-4)6-9(17)13(18)20-5/h9-12,17H,6-7H2,1-5H3,(H,15,16)/t9?,10-,11-,12+/m0/s1.
What are the key properties of methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate?
methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate has a molecular weight of 319.35 g/mol, XLogP of -0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methoxypentanoate is sourced from PubChem (CID 102280522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).