2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate

C18H27NO7S — CID 10023995

IUPAC2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC[C@@]1(OC(C)=O)C(=O)N(C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C)[C@@H]1S
InChIInChI=1S/C18H27NO7S/c1-8-18(26-11(4)20)14(22)19(15(18)27)12(10(2)3)13(21)24-9-25-16(23)17(5,6)7/h15,27H,8-9H2,1-7H3/t15-,18-/m1/s1
InChIKeyZFDHABJIPAFZLC-CRAIPNDOSA-N
MW401.48 g/mol
LogP2.18
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate

2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 10023995) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID10023995
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Name2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC[C@@]1(OC(C)=O)C(=O)N(C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C)[C@@H]1S
InChIInChI=1S/C18H27NO7S/c1-8-18(26-11(4)20)14(22)19(15(18)27)12(10(2)3)13(21)24-9-25-16(23)17(5,6)7/h15,27H,8-9H2,1-7H3/t15-,18-/m1/s1
InChIKeyZFDHABJIPAFZLC-CRAIPNDOSA-N
XLogP2.18
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate (CID 10023995) is 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate is CC[C@@]1(OC(C)=O)C(=O)N(C(C(=O)OCOC(=O)C(C)(C)C)=C(C)C)[C@@H]1S.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is ZFDHABJIPAFZLC-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-8-18(26-11(4)20)14(22)19(15(18)27)12(10(2)3)13(21)24-9-25-16(23)17(5,6)7/h15,27H,8-9H2,1-7H3/t15-,18-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate?
2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 401.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 2-[(3R,4R)-3-acetyloxy-3-ethyl-2-oxo-4-sulfanylazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 10023995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).