2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid

C21H31NO5Si — CID 58844200

IUPAC2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C21H31NO5Si/c1-13(27-28(5,6)21(2,3)4)19-16(22-20(19)26)12-17(23)15-9-7-8-14(10-15)11-18(24)25/h7-10,13,16,19H,11-12H2,1-6H3,(H,22,26)(H,24,25)/t13-,16-,19-/m1/s1
InChIKeyHDLCWDIGVVNWER-VVFCZOMOSA-N
MW405.57 g/mol
LogP3.41
Rot. Bonds8

About 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid

2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid (PubChem CID 58844200) has the molecular formula C21H31NO5Si and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid
PubChem CID58844200
Molecular FormulaC21H31NO5Si
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C21H31NO5Si/c1-13(27-28(5,6)21(2,3)4)19-16(22-20(19)26)12-17(23)15-9-7-8-14(10-15)11-18(24)25/h7-10,13,16,19H,11-12H2,1-6H3,(H,22,26)(H,24,25)/t13-,16-,19-/m1/s1
InChIKeyHDLCWDIGVVNWER-VVFCZOMOSA-N
XLogP3.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid (CID 58844200) is 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid?
The InChIKey is HDLCWDIGVVNWER-VVFCZOMOSA-N. The full InChI is InChI=1S/C21H31NO5Si/c1-13(27-28(5,6)21(2,3)4)19-16(22-20(19)26)12-17(23)15-9-7-8-14(10-15)11-18(24)25/h7-10,13,16,19H,11-12H2,1-6H3,(H,22,26)(H,24,25)/t13-,16-,19-/m1/s1.
What are the key properties of 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid?
2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid has a molecular weight of 405.57 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]acetic acid is sourced from PubChem (CID 58844200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).