3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid

C18H21NO4 — CID 16642004

IUPAC3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
SMILESCCOc1cc(C(N)CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-2-22-17-10-14(15(19)11-18(20)21)8-9-16(17)23-12-13-6-4-3-5-7-13/h3-10,15H,2,11-12,19H2,1H3,(H,20,21)
InChIKeyWDVIRPSPEIHJAR-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.14
Rot. Bonds8

About 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid

3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid (PubChem CID 16642004) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
PubChem CID16642004
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
SMILESCCOc1cc(C(N)CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C18H21NO4/c1-2-22-17-10-14(15(19)11-18(20)21)8-9-16(17)23-12-13-6-4-3-5-7-13/h3-10,15H,2,11-12,19H2,1H3,(H,20,21)
InChIKeyWDVIRPSPEIHJAR-UHFFFAOYSA-N
XLogP3.14
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
CID 117463513
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid (CID 16642004) is 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid is CCOc1cc(C(N)CC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is WDVIRPSPEIHJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-22-17-10-14(15(19)11-18(20)21)8-9-16(17)23-12-13-6-4-3-5-7-13/h3-10,15H,2,11-12,19H2,1H3,(H,20,21).
What are the key properties of 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid?
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 16642004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).