2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid

C21H27NO4S — CID 66527973

IUPAC2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(CNC(CCSC)C(=O)O)ccc1OCCc1ccccc1
InChIInChI=1S/C21H27NO4S/c1-25-20-14-17(15-22-18(21(23)24)11-13-27-2)8-9-19(20)26-12-10-16-6-4-3-5-7-16/h3-9,14,18,22H,10-13,15H2,1-2H3,(H,23,24)
InChIKeyVMSYPHHHWOQQEQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.61
Rot. Bonds12

About 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527973) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527973
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(CNC(CCSC)C(=O)O)ccc1OCCc1ccccc1
InChIInChI=1S/C21H27NO4S/c1-25-20-14-17(15-22-18(21(23)24)11-13-27-2)8-9-19(20)26-12-10-16-6-4-3-5-7-16/h3-9,14,18,22H,10-13,15H2,1-2H3,(H,23,24)
InChIKeyVMSYPHHHWOQQEQ-UHFFFAOYSA-N
XLogP3.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971
2-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563026
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66527973) is 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid is COc1cc(CNC(CCSC)C(=O)O)ccc1OCCc1ccccc1.
What is the InChIKey of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VMSYPHHHWOQQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-25-20-14-17(15-22-18(21(23)24)11-13-27-2)8-9-19(20)26-12-10-16-6-4-3-5-7-16/h3-9,14,18,22H,10-13,15H2,1-2H3,(H,23,24).
What are the key properties of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 389.52 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).