(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid

C21H38N2O6Si — CID 67711875

IUPAC(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid
SMILESC=CCOC(=O)N(C)CCC[C@@H](C(=O)O)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38N2O6Si/c1-9-13-28-20(27)23(6)12-10-11-15(19(25)26)17-16(18(24)22-17)14(2)29-30(7,8)21(3,4)5/h9,14-17H,1,10-13H2,2-8H3,(H,22,24)(H,25,26)/t14-,15-,16-,17-/m1/s1
InChIKeyDRWNYJWOKYBRPN-QBPKDAKJSA-N
MW442.63 g/mol
LogP3.25
Rot. Bonds11

About (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid

(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid (PubChem CID 67711875) has the molecular formula C21H38N2O6Si and a molecular weight of 442.63 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid
PubChem CID67711875
Molecular FormulaC21H38N2O6Si
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid
SMILESC=CCOC(=O)N(C)CCC[C@@H](C(=O)O)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38N2O6Si/c1-9-13-28-20(27)23(6)12-10-11-15(19(25)26)17-16(18(24)22-17)14(2)29-30(7,8)21(3,4)5/h9,14-17H,1,10-13H2,2-8H3,(H,22,24)(H,25,26)/t14-,15-,16-,17-/m1/s1
InChIKeyDRWNYJWOKYBRPN-QBPKDAKJSA-N
XLogP3.25
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid
CID 139631668
prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 22851410
bis(prop-2-enyl) 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrazolidine-1,2-dicarboxylate
CID 15117310
prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate
CID 15117203
prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57316894
1-O-tert-butyl 4-O-prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopiperidine-1,4-dicarboxylate
CID 139783691
prop-2-enyl (2R)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-methylpyrrolidine-1-carboxylate
CID 15117266
ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate
CID 102519854
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
CID 57044169
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904
prop-2-enyl (2R)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57140621

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid (CID 67711875) is (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid is C=CCOC(=O)N(C)CCC[C@@H](C(=O)O)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid?
The InChIKey is DRWNYJWOKYBRPN-QBPKDAKJSA-N. The full InChI is InChI=1S/C21H38N2O6Si/c1-9-13-28-20(27)23(6)12-10-11-15(19(25)26)17-16(18(24)22-17)14(2)29-30(7,8)21(3,4)5/h9,14-17H,1,10-13H2,2-8H3,(H,22,24)(H,25,26)/t14-,15-,16-,17-/m1/s1.
What are the key properties of (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid?
(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid has a molecular weight of 442.63 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid is sourced from PubChem (CID 67711875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).