(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid

C24H25NO4 — CID 99796449

IUPAC(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-28-23-15-20(12-13-22(23)29-17-19-10-6-3-7-11-19)16-25-21(24(26)27)14-18-8-4-2-5-9-18/h2-13,15,21,25H,14,16-17H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyVQEGRYRDFPJUGP-NRFANRHFSA-N
MW391.47 g/mol
LogP4.06
Rot. Bonds10

About (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid

(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid (PubChem CID 99796449) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
PubChem CID99796449
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4/c1-28-23-15-20(12-13-22(23)29-17-19-10-6-3-7-11-19)16-25-21(24(26)27)14-18-8-4-2-5-9-18/h2-13,15,21,25H,14,16-17H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyVQEGRYRDFPJUGP-NRFANRHFSA-N
XLogP4.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796488
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 54848825
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid (CID 99796449) is (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid is COc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid?
The InChIKey is VQEGRYRDFPJUGP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO4/c1-28-23-15-20(12-13-22(23)29-17-19-10-6-3-7-11-19)16-25-21(24(26)27)14-18-8-4-2-5-9-18/h2-13,15,21,25H,14,16-17H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99796449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).