(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate

C16H15O4- — CID 7168133

IUPAC(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)[O-])Cc1cccc2ccccc12
InChIInChI=1S/C16H16O4/c1-20-16(19)13(10-15(17)18)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13H,9-10H2,1H3,(H,17,18)/p-1/t13-/m0/s1
InChIKeyLJSMGWBQOFWAPJ-ZDUSSCGKSA-M
MW271.29 g/mol
LogP1.31
Rot. Bonds5

About (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate

(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate (PubChem CID 7168133) has the molecular formula C16H15O4- and a molecular weight of 271.29 g/mol. Its IUPAC name is (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
PubChem CID7168133
Molecular FormulaC16H15O4-
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)[O-])Cc1cccc2ccccc12
InChIInChI=1S/C16H16O4/c1-20-16(19)13(10-15(17)18)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13H,9-10H2,1H3,(H,17,18)/p-1/t13-/m0/s1
InChIKeyLJSMGWBQOFWAPJ-ZDUSSCGKSA-M
XLogP1.31
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426
methyl (2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoate
CID 2079406
2-(aminomethyl)-N-ethyl-3-naphthalen-1-ylpropanamide
CID 62097513
acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
CID 139612906
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
[(1S)-2-methoxy-2-oxo-1-phenylethyl] (2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 14523338
propan-2-yl (2R)-2-benzyl-3-naphthalen-1-ylpropanoate
CID 24773275
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218
3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate?
The IUPAC name of (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate (CID 7168133) is (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate.
What is the SMILES notation for (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate?
The canonical SMILES for (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate is COC(=O)[C@H](CC(=O)[O-])Cc1cccc2ccccc12.
What is the InChIKey of (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate?
The InChIKey is LJSMGWBQOFWAPJ-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H16O4/c1-20-16(19)13(10-15(17)18)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-8,13H,9-10H2,1H3,(H,17,18)/p-1/t13-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate?
(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate has a molecular weight of 271.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate is sourced from PubChem (CID 7168133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).