2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C33H38N5O5PSSi — CID 150430277

IUPAC2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=O)Cn1cnnn1
InChIInChI=1S/C33H38N5O5PSSi/c1-33(2,3)46(4,5)43-22-27-29(40)38(31(27)45-28(39)21-37-23-34-35-36-37)30(32(41)42)44(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27,31H,21-22H2,1-5H3,(H,41,42)/t27-,31+/m0/s1
InChIKeyHJQFIKIGAQCDJT-JTSJOTPCSA-N
MW675.82 g/mol
LogP3.95
Rot. Bonds11

About 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 150430277) has the molecular formula C33H38N5O5PSSi and a molecular weight of 675.82 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
PubChem CID150430277
Molecular FormulaC33H38N5O5PSSi
Molecular Weight675.82 g/mol
Exact Mass675.21
IUPAC Name2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=O)Cn1cnnn1
InChIInChI=1S/C33H38N5O5PSSi/c1-33(2,3)46(4,5)43-22-27-29(40)38(31(27)45-28(39)21-37-23-34-35-36-37)30(32(41)42)44(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27,31H,21-22H2,1-5H3,(H,41,42)/t27-,31+/m0/s1
InChIKeyHJQFIKIGAQCDJT-JTSJOTPCSA-N
XLogP3.95
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The IUPAC name of 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 150430277) is 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The canonical SMILES for 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is CC(C)(C)[Si](C)(C)OC[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(=O)Cn1cnnn1.
What is the InChIKey of 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The InChIKey is HJQFIKIGAQCDJT-JTSJOTPCSA-N. The full InChI is InChI=1S/C33H38N5O5PSSi/c1-33(2,3)46(4,5)43-22-27-29(40)38(31(27)45-28(39)21-37-23-34-35-36-37)30(32(41)42)44(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27,31H,21-22H2,1-5H3,(H,41,42)/t27-,31+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 675.82 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-4-[2-(tetrazol-1-yl)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 150430277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).