2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid

C25H32N2O8Si — CID 57015171

IUPAC2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1CC(=O)C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H32N2O8Si/c1-16(35-36(2,3)4)21-19(27(22(21)29)23(30)24(31)32)14-20(28)18-10-12-26(13-11-18)25(33)34-15-17-8-6-5-7-9-17/h5-10,16,19,21H,11-15H2,1-4H3,(H,31,32)/t16-,19-,21-/m1/s1
InChIKeyCVKBQNOFJKCTQF-OZOXKJRCSA-N
MW516.62 g/mol
LogP2.59
Rot. Bonds8

About 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid

2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid (PubChem CID 57015171) has the molecular formula C25H32N2O8Si and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
PubChem CID57015171
Molecular FormulaC25H32N2O8Si
Molecular Weight516.62 g/mol
Exact Mass516.19
IUPAC Name2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1CC(=O)C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H32N2O8Si/c1-16(35-36(2,3)4)21-19(27(22(21)29)23(30)24(31)32)14-20(28)18-10-12-26(13-11-18)25(33)34-15-17-8-6-5-7-9-17/h5-10,16,19,21H,11-15H2,1-4H3,(H,31,32)/t16-,19-,21-/m1/s1
InChIKeyCVKBQNOFJKCTQF-OZOXKJRCSA-N
XLogP2.59
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
The IUPAC name of 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid (CID 57015171) is 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid is C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1CC(=O)C1=CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
The InChIKey is CVKBQNOFJKCTQF-OZOXKJRCSA-N. The full InChI is InChI=1S/C25H32N2O8Si/c1-16(35-36(2,3)4)21-19(27(22(21)29)23(30)24(31)32)14-20(28)18-10-12-26(13-11-18)25(33)34-15-17-8-6-5-7-9-17/h5-10,16,19,21H,11-15H2,1-4H3,(H,31,32)/t16-,19-,21-/m1/s1.
What are the key properties of 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid?
2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid has a molecular weight of 516.62 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(3S,4R)-2-oxo-4-[2-oxo-2-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 57015171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).