tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane

C33H33N2O3P — CID 158844470

IUPACtert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane
SMILESC[C@@H](C(=O)OC(C)(C)C)n1cnc2ccccc2c1=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C15H18N2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(14(19)20-15(2,3)4)17-9-16-12-8-6-5-7-11(12)13(17)18/h1-15H;5-10H,1-4H3/t;10-/m.0/s1
InChIKeyIYQMZZAJTSUKPN-CICJTZRQSA-N
MW536.61 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane

tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane (PubChem CID 158844470) has the molecular formula C33H33N2O3P and a molecular weight of 536.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane
PubChem CID158844470
Molecular FormulaC33H33N2O3P
Molecular Weight536.61 g/mol
Exact Mass536.22
IUPAC Nametert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane
SMILESC[C@@H](C(=O)OC(C)(C)C)n1cnc2ccccc2c1=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C15H18N2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(14(19)20-15(2,3)4)17-9-16-12-8-6-5-7-11(12)13(17)18/h1-15H;5-10H,1-4H3/t;10-/m.0/s1
InChIKeyIYQMZZAJTSUKPN-CICJTZRQSA-N
XLogP5.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane?
The IUPAC name of tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane (CID 158844470) is tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane.
What is the SMILES notation for tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane?
The canonical SMILES for tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane is C[C@@H](C(=O)OC(C)(C)C)n1cnc2ccccc2c1=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane?
The InChIKey is IYQMZZAJTSUKPN-CICJTZRQSA-N. The full InChI is InChI=1S/C18H15P.C15H18N2O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(14(19)20-15(2,3)4)17-9-16-12-8-6-5-7-11(12)13(17)18/h1-15H;5-10H,1-4H3/t;10-/m.0/s1.
What are the key properties of tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane?
tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane has a molecular weight of 536.61 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-oxoquinazolin-3-yl)propanoate;triphenylphosphane is sourced from PubChem (CID 158844470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).