(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid

C19H23NO4 — CID 9152526

IUPAC(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCCOc1cc([C@@H](N)CC(=O)O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C19H23NO4/c1-3-23-18-10-15(16(20)11-19(21)22)8-9-17(18)24-12-14-6-4-13(2)5-7-14/h4-10,16H,3,11-12,20H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyNQBPIACUPYHDTD-INIZCTEOSA-N
MW329.40 g/mol
LogP3.45
Rot. Bonds8

About (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid

(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 9152526) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
PubChem CID9152526
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCCOc1cc([C@@H](N)CC(=O)O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C19H23NO4/c1-3-23-18-10-15(16(20)11-19(21)22)8-9-17(18)24-12-14-6-4-13(2)5-7-14/h4-10,16H,3,11-12,20H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyNQBPIACUPYHDTD-INIZCTEOSA-N
XLogP3.45
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
CID 7139566
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
(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
3-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 22022327
(5R)-5-amino-5-(3,4-diethoxyphenyl)pentanoic acid
CID 28931104
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid (CID 9152526) is (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid is CCOc1cc([C@@H](N)CC(=O)O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is NQBPIACUPYHDTD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-23-18-10-15(16(20)11-19(21)22)8-9-17(18)24-12-14-6-4-13(2)5-7-14/h4-10,16H,3,11-12,20H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid?
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 9152526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).