methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate

C20H18O3 — CID 10852177

IUPACmethyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H](O)c1cccc2ccccc12
InChIInChI=1S/C20H18O3/c1-23-20(22)18(15-9-3-2-4-10-15)19(21)17-13-7-11-14-8-5-6-12-16(14)17/h2-13,18-19,21H,1H3/t18-,19+/m0/s1
InChIKeyNPQNJLCYFCTPEO-RBUKOAKNSA-N
MW306.36 g/mol
LogP3.83
Rot. Bonds4

About methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate

methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate (PubChem CID 10852177) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
PubChem CID10852177
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Namemethyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@H](O)c1cccc2ccccc12
InChIInChI=1S/C20H18O3/c1-23-20(22)18(15-9-3-2-4-10-15)19(21)17-13-7-11-14-8-5-6-12-16(14)17/h2-13,18-19,21H,1H3/t18-,19+/m0/s1
InChIKeyNPQNJLCYFCTPEO-RBUKOAKNSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
CID 164516866
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
ethyl N-(3-hydroxy-3-naphthalen-1-yl-2-phenylpropyl)carbamate
CID 131740477
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl 3-benzamido-4-methyl-2-naphthalen-1-ylpentanoate
CID 44890614

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate (CID 10852177) is methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate is COC(=O)[C@@H](c1ccccc1)[C@H](O)c1cccc2ccccc12.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate?
The InChIKey is NPQNJLCYFCTPEO-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H18O3/c1-23-20(22)18(15-9-3-2-4-10-15)19(21)17-13-7-11-14-8-5-6-12-16(14)17/h2-13,18-19,21H,1H3/t18-,19+/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate?
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate has a molecular weight of 306.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate is sourced from PubChem (CID 10852177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).