(3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one

C32H49NO5S2 — CID 10461074

IUPAC(3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
SMILESCCCSC(SCCC)[C@@H](C1OC(C)(C)OC1C1COC(C)(C)O1)N1C(=O)[C@@H](CC)[C@H]1/C(C)=C/c1ccccc1
InChIInChI=1S/C32H49NO5S2/c1-9-17-39-30(40-18-10-2)26(28-27(37-32(7,8)38-28)24-20-35-31(5,6)36-24)33-25(23(11-3)29(33)34)21(4)19-22-15-13-12-14-16-22/h12-16,19,23-28,30H,9-11,17-18,20H2,1-8H3/b21-19+/t23-,24?,25+,26+,27?,28?/m0/s1
InChIKeyFREVFWMMKTTZDL-ZQOUWJFMSA-N
MW591.88 g/mol
LogP6.98
Rot. Bonds13

About (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one

(3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one (PubChem CID 10461074) has the molecular formula C32H49NO5S2 and a molecular weight of 591.88 g/mol. Its IUPAC name is (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
PubChem CID10461074
Molecular FormulaC32H49NO5S2
Molecular Weight591.88 g/mol
Exact Mass591.31
IUPAC Name(3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
SMILESCCCSC(SCCC)[C@@H](C1OC(C)(C)OC1C1COC(C)(C)O1)N1C(=O)[C@@H](CC)[C@H]1/C(C)=C/c1ccccc1
InChIInChI=1S/C32H49NO5S2/c1-9-17-39-30(40-18-10-2)26(28-27(37-32(7,8)38-28)24-20-35-31(5,6)36-24)33-25(23(11-3)29(33)34)21(4)19-22-15-13-12-14-16-22/h12-16,19,23-28,30H,9-11,17-18,20H2,1-8H3/b21-19+/t23-,24?,25+,26+,27?,28?/m0/s1
InChIKeyFREVFWMMKTTZDL-ZQOUWJFMSA-N
XLogP6.98
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one (CID 10461074) is (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one is CCCSC(SCCC)[C@@H](C1OC(C)(C)OC1C1COC(C)(C)O1)N1C(=O)[C@@H](CC)[C@H]1/C(C)=C/c1ccccc1.
What is the InChIKey of (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The InChIKey is FREVFWMMKTTZDL-ZQOUWJFMSA-N. The full InChI is InChI=1S/C32H49NO5S2/c1-9-17-39-30(40-18-10-2)26(28-27(37-32(7,8)38-28)24-20-35-31(5,6)36-24)33-25(23(11-3)29(33)34)21(4)19-22-15-13-12-14-16-22/h12-16,19,23-28,30H,9-11,17-18,20H2,1-8H3/b21-19+/t23-,24?,25+,26+,27?,28?/m0/s1.
What are the key properties of (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
(3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one has a molecular weight of 591.88 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1R)-1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(propylsulfanyl)ethyl]-3-ethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one is sourced from PubChem (CID 10461074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).