benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C29H28N2O6 — CID 67717218

IUPACbenzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](CC1CN2C(=O)CC2O1)C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H28N2O6/c32-25-17-26-31(25)18-23(36-26)16-24(30-29(34)35-19-20-10-4-1-5-11-20)28(33)37-27(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,26-27H,16-19H2,(H,30,34)/t23?,24-,26?/m1/s1
InChIKeyPKRMDUJUZLQLSJ-MYIFBMMKSA-N
MW500.55 g/mol
LogP3.96
Rot. Bonds9

About benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 67717218) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID67717218
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Namebenzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](CC1CN2C(=O)CC2O1)C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H28N2O6/c32-25-17-26-31(25)18-23(36-26)16-24(30-29(34)35-19-20-10-4-1-5-11-20)28(33)37-27(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,26-27H,16-19H2,(H,30,34)/t23?,24-,26?/m1/s1
InChIKeyPKRMDUJUZLQLSJ-MYIFBMMKSA-N
XLogP3.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876
benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 102057605
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
CID 11779889
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 142645246
benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 10972724
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
3-(4-ethylmorpholin-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717728
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 67717218) is benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](CC1CN2C(=O)CC2O1)C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PKRMDUJUZLQLSJ-MYIFBMMKSA-N. The full InChI is InChI=1S/C29H28N2O6/c32-25-17-26-31(25)18-23(36-26)16-24(30-29(34)35-19-20-10-4-1-5-11-20)28(33)37-27(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24,26-27H,16-19H2,(H,30,34)/t23?,24-,26?/m1/s1.
What are the key properties of benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 500.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 67717218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).