2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid

C25H33NO4 — CID 66674723

IUPAC2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid
SMILESCCC1(CC)c2cc(O)ccc2C[C@@H](OC)[C@@H]1NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H33NO4/c1-4-25(5-2)21-15-20(27)12-11-18(21)14-22(30-3)23(25)26-16-19(24(28)29)13-17-9-7-6-8-10-17/h6-12,15,19,22-23,26-27H,4-5,13-14,16H2,1-3H3,(H,28,29)/t19?,22-,23+/m1/s1
InChIKeyJPZOBUCDAHJYLA-XDQLBQEWSA-N
MW411.54 g/mol
LogP3.92
Rot. Bonds9

About 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid

2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid (PubChem CID 66674723) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid
PubChem CID66674723
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid
SMILESCCC1(CC)c2cc(O)ccc2C[C@@H](OC)[C@@H]1NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H33NO4/c1-4-25(5-2)21-15-20(27)12-11-18(21)14-22(30-3)23(25)26-16-19(24(28)29)13-17-9-7-6-8-10-17/h6-12,15,19,22-23,26-27H,4-5,13-14,16H2,1-3H3,(H,28,29)/t19?,22-,23+/m1/s1
InChIKeyJPZOBUCDAHJYLA-XDQLBQEWSA-N
XLogP3.92
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]heptanamide
CID 66674337
tert-butyl N-[(2S,3S)-7-hydroxy-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 66674647
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
7-[[(2R)-2-amino-3-hydroxypropyl]amino]-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905232
(2R)-2-benzyl-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692134
2-benzyl-3-[(2-cyclobutyloxypyridine-4-carbonyl)amino]propanoic acid
CID 120525108
(2R)-2-benzyl-3-(2-hydroxypropylamino)propanoic acid
CID 143364500
2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
CID 132967793
dimethyl 4,4-diethyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10662291
2-benzyl-3-[(2-cyclopentylacetyl)amino]propanoic acid
CID 119233645
(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 124697374
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-3-(3-hydroxyphenyl)propanoic acid
CID 167867842

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid (CID 66674723) is 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid is CCC1(CC)c2cc(O)ccc2C[C@@H](OC)[C@@H]1NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid?
The InChIKey is JPZOBUCDAHJYLA-XDQLBQEWSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-25(5-2)21-15-20(27)12-11-18(21)14-22(30-3)23(25)26-16-19(24(28)29)13-17-9-7-6-8-10-17/h6-12,15,19,22-23,26-27H,4-5,13-14,16H2,1-3H3,(H,28,29)/t19?,22-,23+/m1/s1.
What are the key properties of 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid?
2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid has a molecular weight of 411.54 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid is sourced from PubChem (CID 66674723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).