[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate

C35H37NO6 — CID 18641853

IUPAC[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(C[C@H](NOCc2ccccc2)C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C35H37NO6/c1-35(2,3)34(38)42-32-22-29(19-20-31(32)39-23-26-13-7-4-8-14-26)21-30(36-41-25-28-17-11-6-12-18-28)33(37)40-24-27-15-9-5-10-16-27/h4-20,22,30,36H,21,23-25H2,1-3H3/t30-/m0/s1
InChIKeyUXJBKFWKSVJGAM-PMERELPUSA-N
MW567.68 g/mol
LogP6.59
Rot. Bonds13

About [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate

[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate (PubChem CID 18641853) has the molecular formula C35H37NO6 and a molecular weight of 567.68 g/mol. Its IUPAC name is [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate
PubChem CID18641853
Molecular FormulaC35H37NO6
Molecular Weight567.68 g/mol
Exact Mass567.26
IUPAC Name[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(C[C@H](NOCc2ccccc2)C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C35H37NO6/c1-35(2,3)34(38)42-32-22-29(19-20-31(32)39-23-26-13-7-4-8-14-26)21-30(36-41-25-28-17-11-6-12-18-28)33(37)40-24-27-15-9-5-10-16-27/h4-20,22,30,36H,21,23-25H2,1-3H3/t30-/m0/s1
InChIKeyUXJBKFWKSVJGAM-PMERELPUSA-N
XLogP6.59
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
[5-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-phenylmethoxyphenyl] N-ethylcarbamate
CID 68726942
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11843871
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
CID 123604883
ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 71217588
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate (CID 18641853) is [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(C[C@H](NOCc2ccccc2)C(=O)OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is UXJBKFWKSVJGAM-PMERELPUSA-N. The full InChI is InChI=1S/C35H37NO6/c1-35(2,3)34(38)42-32-22-29(19-20-31(32)39-23-26-13-7-4-8-14-26)21-30(36-41-25-28-17-11-6-12-18-28)33(37)40-24-27-15-9-5-10-16-27/h4-20,22,30,36H,21,23-25H2,1-3H3/t30-/m0/s1.
What are the key properties of [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate?
[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 567.68 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18641853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).