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

C18H21NO3S — CID 120510723

IUPAC(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1SC
InChIInChI=1S/C18H21NO3S/c1-22-16-11-14(8-9-17(16)23-2)12-19-15(18(20)21)10-13-6-4-3-5-7-13/h3-9,11,15,19H,10,12H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyIXQKDXCXKPOEGO-HNNXBMFYSA-N
MW331.44 g/mol
LogP3.20
Rot. Bonds8

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

(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid (PubChem CID 120510723) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
PubChem CID120510723
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1SC
InChIInChI=1S/C18H21NO3S/c1-22-16-11-14(8-9-17(16)23-2)12-19-15(18(20)21)10-13-6-4-3-5-7-13/h3-9,11,15,19H,10,12H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyIXQKDXCXKPOEGO-HNNXBMFYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(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-methylbutanoic acid
CID 120510529
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
CID 99796454
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
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-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid (CID 120510723) is (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid is COc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1SC.
What is the InChIKey of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid?
The InChIKey is IXQKDXCXKPOEGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-22-16-11-14(8-9-17(16)23-2)12-19-15(18(20)21)10-13-6-4-3-5-7-13/h3-9,11,15,19H,10,12H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.20, 8 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-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 120510723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).