4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one

C23H30N2O3 — CID 66844852

IUPAC4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC(C)(C)C2=O
InChIInChI=1S/C23H30N2O3/c1-23(2)13-20(18-12-16(28-3)9-10-17(18)22(23)27)25-14-21(26)19(24)11-15-7-5-4-6-8-15/h4-10,12,19-21,25-26H,11,13-14,24H2,1-3H3/t19-,20?,21+/m0/s1
InChIKeyYLVANZATBNJRCZ-SIGULFFNSA-N
MW382.50 g/mol
LogP2.87
Rot. Bonds7

About 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one

4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one (PubChem CID 66844852) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
PubChem CID66844852
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC(C)(C)C2=O
InChIInChI=1S/C23H30N2O3/c1-23(2)13-20(18-12-16(28-3)9-10-17(18)22(23)27)25-14-21(26)19(24)11-15-7-5-4-6-8-15/h4-10,12,19-21,25-26H,11,13-14,24H2,1-3H3/t19-,20?,21+/m0/s1
InChIKeyYLVANZATBNJRCZ-SIGULFFNSA-N
XLogP2.87
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]butan-2-yl]-2-methoxyacetamide
CID 68697897
3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69484858
benzyl N-[(1S,3R)-3-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-5-methoxy-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
CID 59423725
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2R,3S)-3-amino-1-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-4-phenylbutan-2-ol
CID 66844733
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
CID 59468644
tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360565
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
CID 22874196
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
benzyl N-[(2S,3R)-1-(3,5-dichlorophenyl)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamate
CID 86622362

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one (CID 66844852) is 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)CC(C)(C)C2=O.
What is the InChIKey of 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one?
The InChIKey is YLVANZATBNJRCZ-SIGULFFNSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-23(2)13-20(18-12-16(28-3)9-10-17(18)22(23)27)25-14-21(26)19(24)11-15-7-5-4-6-8-15/h4-10,12,19-21,25-26H,11,13-14,24H2,1-3H3/t19-,20?,21+/m0/s1.
What are the key properties of 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one?
4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one has a molecular weight of 382.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 66844852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).