(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide

C23H32N2O3 — CID 10949017

IUPAC(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide
SMILESCC[C@@H](Nc1ccc(OC)cc1)[C@@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C23H32N2O3/c1-6-21(24-19-12-14-20(28-5)15-13-19)16(2)23(27)25(4)17(3)22(26)18-10-8-7-9-11-18/h7-17,21-22,24,26H,6H2,1-5H3/t16-,17+,21-,22-/m1/s1
InChIKeyJPAQYUDVHYNQSE-WOSNLTMFSA-N
MW384.52 g/mol
LogP4.10
Rot. Bonds9

About (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide

(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide (PubChem CID 10949017) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide
PubChem CID10949017
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide
SMILESCC[C@@H](Nc1ccc(OC)cc1)[C@@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C23H32N2O3/c1-6-21(24-19-12-14-20(28-5)15-13-19)16(2)23(27)25(4)17(3)22(26)18-10-8-7-9-11-18/h7-17,21-22,24,26H,6H2,1-5H3/t16-,17+,21-,22-/m1/s1
InChIKeyJPAQYUDVHYNQSE-WOSNLTMFSA-N
XLogP4.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
CID 100922135
(1R)-2-(4-methoxyanilino)-1-phenylpropan-1-ol
CID 102174473
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003
3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
CID 10949261
(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
CID 11793595
methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
CID 12025473
methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate
CID 11477972
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
(2S,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,4,4-tetramethyl-3-phenylpentanamide
CID 102384841

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide?
The IUPAC name of (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide (CID 10949017) is (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide.
What is the SMILES notation for (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide?
The canonical SMILES for (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide is CC[C@@H](Nc1ccc(OC)cc1)[C@@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide?
The InChIKey is JPAQYUDVHYNQSE-WOSNLTMFSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-6-21(24-19-12-14-20(28-5)15-13-19)16(2)23(27)25(4)17(3)22(26)18-10-8-7-9-11-18/h7-17,21-22,24,26H,6H2,1-5H3/t16-,17+,21-,22-/m1/s1.
What are the key properties of (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide?
(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide has a molecular weight of 384.52 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide is sourced from PubChem (CID 10949017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).