2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid

C27H38N2O8Si — CID 57211634

IUPAC2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid
SMILESC=CCOC(=O)Nc1ccc2c(c1)CCC([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(O)C(=O)O)C2=O
InChIInChI=1S/C27H38N2O8Si/c1-8-13-36-26(35)28-17-10-12-18-16(14-17)9-11-19(22(18)30)21-20(23(31)29(21)24(32)25(33)34)15(2)37-38(6,7)27(3,4)5/h8,10,12,14-15,19-21,24,32H,1,9,11,13H2,2-7H3,(H,28,35)(H,33,34)/t15-,19?,20-,21-,24?/m1/s1
InChIKeyZWNAHMXTBIUCTE-XMEDOGLHSA-N
MW546.69 g/mol
LogP3.81
Rot. Bonds9

About 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid

2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid (PubChem CID 57211634) has the molecular formula C27H38N2O8Si and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid
PubChem CID57211634
Molecular FormulaC27H38N2O8Si
Molecular Weight546.69 g/mol
Exact Mass546.24
IUPAC Name2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid
SMILESC=CCOC(=O)Nc1ccc2c(c1)CCC([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(O)C(=O)O)C2=O
InChIInChI=1S/C27H38N2O8Si/c1-8-13-36-26(35)28-17-10-12-18-16(14-17)9-11-19(22(18)30)21-20(23(31)29(21)24(32)25(33)34)15(2)37-38(6,7)27(3,4)5/h8,10,12,14-15,19-21,24,32H,1,9,11,13H2,2-7H3,(H,28,35)(H,33,34)/t15-,19?,20-,21-,24?/m1/s1
InChIKeyZWNAHMXTBIUCTE-XMEDOGLHSA-N
XLogP3.81
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid (CID 57211634) is 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid is C=CCOC(=O)Nc1ccc2c(c1)CCC([C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(O)C(=O)O)C2=O.
What is the InChIKey of 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid?
The InChIKey is ZWNAHMXTBIUCTE-XMEDOGLHSA-N. The full InChI is InChI=1S/C27H38N2O8Si/c1-8-13-36-26(35)28-17-10-12-18-16(14-17)9-11-19(22(18)30)21-20(23(31)29(21)24(32)25(33)34)15(2)37-38(6,7)27(3,4)5/h8,10,12,14-15,19-21,24,32H,1,9,11,13H2,2-7H3,(H,28,35)(H,33,34)/t15-,19?,20-,21-,24?/m1/s1.
What are the key properties of 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid?
2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid has a molecular weight of 546.69 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[1-oxo-6-(prop-2-enoxycarbonylamino)-3,4-dihydro-2H-naphthalen-2-yl]azetidin-1-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 57211634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).