methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate

C12H17NO4 — CID 43723581

IUPACmethyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(OC)c(O)c1
InChIInChI=1S/C12H17NO4/c1-8(12(15)17-3)13-7-9-4-5-11(16-2)10(14)6-9/h4-6,8,13-14H,7H2,1-3H3/t8-/m0/s1
InChIKeyZJVQWNQGAKAJAX-QMMMGPOBSA-N
MW239.27 g/mol
LogP1.05
Rot. Bonds5

About methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate

methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate (PubChem CID 43723581) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
PubChem CID43723581
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(OC)c(O)c1
InChIInChI=1S/C12H17NO4/c1-8(12(15)17-3)13-7-9-4-5-11(16-2)10(14)6-9/h4-6,8,13-14H,7H2,1-3H3/t8-/m0/s1
InChIKeyZJVQWNQGAKAJAX-QMMMGPOBSA-N
XLogP1.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
methyl 2-[(3-hydroxyphenyl)methylamino]propanoate
CID 60780652
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 71919225
2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
2-methoxy-5-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 62048765
5-[[(1-ethoxy-3-methylbutan-2-yl)amino]methyl]-2-methoxyphenol
CID 103271015
2-methoxy-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349097

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate (CID 43723581) is methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate is COC(=O)[C@H](C)NCc1ccc(OC)c(O)c1.
What is the InChIKey of methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate?
The InChIKey is ZJVQWNQGAKAJAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(12(15)17-3)13-7-9-4-5-11(16-2)10(14)6-9/h4-6,8,13-14H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate?
methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 43723581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).