ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

C23H25NO5 — CID 121437225

IUPACethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
SMILESCCOC(=O)c1ccc(N)cc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIInChI=1S/C14H14O3.C9H11NO2/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1-2-12-9(11)7-3-5-8(10)6-4-7/h3-9H,1-2H3,(H,15,16);3-6H,2,10H2,1H3/t9-;/m0./s1
InChIKeyGKDWNDUPKHBANL-FVGYRXGTSA-N
MW395.46 g/mol
LogP4.48
Rot. Bonds5

About ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid (PubChem CID 121437225) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Nameethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
PubChem CID121437225
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Nameethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
SMILESCCOC(=O)c1ccc(N)cc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIInChI=1S/C14H14O3.C9H11NO2/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1-2-12-9(11)7-3-5-8(10)6-4-7/h3-9H,1-2H3,(H,15,16);3-6H,2,10H2,1H3/t9-;/m0./s1
InChIKeyGKDWNDUPKHBANL-FVGYRXGTSA-N
XLogP4.48
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
ethyl 4-aminobenzoate
CID 2337
3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid
CID 46782447

Frequently Asked Questions

What is the IUPAC name of ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
The IUPAC name of ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid (CID 121437225) is ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid is CCOC(=O)c1ccc(N)cc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.
What is the InChIKey of ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
The InChIKey is GKDWNDUPKHBANL-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H14O3.C9H11NO2/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1-2-12-9(11)7-3-5-8(10)6-4-7/h3-9H,1-2H3,(H,15,16);3-6H,2,10H2,1H3/t9-;/m0./s1.
What are the key properties of ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid?
ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-aminobenzoate;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 121437225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).