(3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide

C25H28N2O3 — CID 97251302

IUPAC(3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide
SMILESC[C@@H](NC(=O)C(C)(C)[C@@H](O)c1cccc(OCc2ccccc2)c1)c1ccccn1
InChIInChI=1S/C25H28N2O3/c1-18(22-14-7-8-15-26-22)27-24(29)25(2,3)23(28)20-12-9-13-21(16-20)30-17-19-10-5-4-6-11-19/h4-16,18,23,28H,17H2,1-3H3,(H,27,29)/t18-,23+/m1/s1
InChIKeyBYDAIOVNWBDQOR-JPYJTQIMSA-N
MW404.51 g/mol
LogP4.60
Rot. Bonds8

About (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide

(3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide (PubChem CID 97251302) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide
PubChem CID97251302
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide
SMILESC[C@@H](NC(=O)C(C)(C)[C@@H](O)c1cccc(OCc2ccccc2)c1)c1ccccn1
InChIInChI=1S/C25H28N2O3/c1-18(22-14-7-8-15-26-22)27-24(29)25(2,3)23(28)20-12-9-13-21(16-20)30-17-19-10-5-4-6-11-19/h4-16,18,23,28H,17H2,1-3H3,(H,27,29)/t18-,23+/m1/s1
InChIKeyBYDAIOVNWBDQOR-JPYJTQIMSA-N
XLogP4.60
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-(1-pyridin-2-ylethyl)propanamide
CID 60629083
phenyl N-[(1S)-1-pyridin-2-ylethyl]carbamate
CID 78980082
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
2-bromo-2-methyl-N-(1-pyridin-2-ylethyl)propanamide
CID 114327632
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide
CID 119852161
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
3-hydroxy-2,2-dimethyl-N-(2-methyl-2-pyridin-4-ylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 167753777

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide?
The IUPAC name of (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide (CID 97251302) is (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide.
What is the SMILES notation for (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide?
The canonical SMILES for (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide is C[C@@H](NC(=O)C(C)(C)[C@@H](O)c1cccc(OCc2ccccc2)c1)c1ccccn1.
What is the InChIKey of (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide?
The InChIKey is BYDAIOVNWBDQOR-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18(22-14-7-8-15-26-22)27-24(29)25(2,3)23(28)20-12-9-13-21(16-20)30-17-19-10-5-4-6-11-19/h4-16,18,23,28H,17H2,1-3H3,(H,27,29)/t18-,23+/m1/s1.
What are the key properties of (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide?
(3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide has a molecular weight of 404.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2,2-dimethyl-3-(3-phenylmethoxyphenyl)-N-[(1R)-1-pyridin-2-ylethyl]propanamide is sourced from PubChem (CID 97251302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).