(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid

C22H21NO3 — CID 99796479

IUPAC(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H21NO3/c24-22(25)21(15-17-8-3-1-4-9-17)23-16-18-10-7-13-20(14-18)26-19-11-5-2-6-12-19/h1-14,21,23H,15-16H2,(H,24,25)/t21-/m0/s1
InChIKeyGDEYOOGMSBDULQ-NRFANRHFSA-N
MW347.41 g/mol
LogP4.26
Rot. Bonds8

About (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid

(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid (PubChem CID 99796479) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
PubChem CID99796479
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H21NO3/c24-22(25)21(15-17-8-3-1-4-9-17)23-16-18-10-7-13-20(14-18)26-19-11-5-2-6-12-19/h1-14,21,23H,15-16H2,(H,24,25)/t21-/m0/s1
InChIKeyGDEYOOGMSBDULQ-NRFANRHFSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-[(3-bromothiophen-2-yl)methylamino]-3-(3-phenoxyphenyl)propanoic acid
CID 167752546
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 120510625
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 82364596
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
(2R)-2-[(3-phenoxyphenyl)methylamino]butan-1-ol
CID 28723157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid (CID 99796479) is (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid?
The InChIKey is GDEYOOGMSBDULQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22(25)21(15-17-8-3-1-4-9-17)23-16-18-10-7-13-20(14-18)26-19-11-5-2-6-12-19/h1-14,21,23H,15-16H2,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid has a molecular weight of 347.41 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99796479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).