methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate

C11H15NO4 — CID 150198821

IUPACmethyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)c1ccccc1CN
InChIInChI=1S/C11H15NO4/c1-16-11(15)10(14)9(13)8-5-3-2-4-7(8)6-12/h2-5,9-10,13-14H,6,12H2,1H3/t9-,10+/m0/s1
InChIKeyFPAHIKBLVNWXHJ-VHSXEESVSA-N
MW225.24 g/mol
LogP-0.29
Rot. Bonds4

About methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate

methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 150198821) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID150198821
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)c1ccccc1CN
InChIInChI=1S/C11H15NO4/c1-16-11(15)10(14)9(13)8-5-3-2-4-7(8)6-12/h2-5,9-10,13-14H,6,12H2,1H3/t9-,10+/m0/s1
InChIKeyFPAHIKBLVNWXHJ-VHSXEESVSA-N
XLogP-0.29
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanamide
CID 171867891
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
2-amino-1-[2-(aminomethyl)phenyl]propan-1-ol
CID 174502145
2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid
CID 171864656
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl 3-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171864955
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate (CID 150198821) is methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate is COC(=O)[C@H](O)[C@@H](O)c1ccccc1CN.
What is the InChIKey of methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is FPAHIKBLVNWXHJ-VHSXEESVSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-11(15)10(14)9(13)8-5-3-2-4-7(8)6-12/h2-5,9-10,13-14H,6,12H2,1H3/t9-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate?
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 225.24 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 150198821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).