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

C16H17NO4 — CID 117463513

IUPAC3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(O)c(OCc2ccccc2)c1
InChIInChI=1S/C16H17NO4/c17-13(9-16(19)20)12-6-7-14(18)15(8-12)21-10-11-4-2-1-3-5-11/h1-8,13,18H,9-10,17H2,(H,19,20)
InChIKeyCKDASJRSRMQFPD-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.45
Rot. Bonds6

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

3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid (PubChem CID 117463513) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
PubChem CID117463513
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(O)c(OCc2ccccc2)c1
InChIInChI=1S/C16H17NO4/c17-13(9-16(19)20)12-6-7-14(18)15(8-12)21-10-11-4-2-1-3-5-11/h1-8,13,18H,9-10,17H2,(H,19,20)
InChIKeyCKDASJRSRMQFPD-UHFFFAOYSA-N
XLogP2.45
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
4-butan-2-yl-2-phenylmethoxyphenol
CID 58776827
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
4-(1-aminopropyl)-2-phenylmethoxybenzoic acid
CID 123417616
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
CID 171863217
(3S)-3-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 131052105
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid (CID 117463513) is 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid is NC(CC(=O)O)c1ccc(O)c(OCc2ccccc2)c1.
What is the InChIKey of 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid?
The InChIKey is CKDASJRSRMQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c17-13(9-16(19)20)12-6-7-14(18)15(8-12)21-10-11-4-2-1-3-5-11/h1-8,13,18H,9-10,17H2,(H,19,20).
What are the key properties of 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid?
3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 117463513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).