methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate

C11H16N2O3 — CID 135055623

IUPACmethyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](N)[C@@H](N)c1ccc(OC)cc1
InChIInChI=1S/C11H16N2O3/c1-15-8-5-3-7(4-6-8)9(12)10(13)11(14)16-2/h3-6,9-10H,12-13H2,1-2H3/t9-,10+/m0/s1
InChIKeyMVLFTZYEXNXWNS-VHSXEESVSA-N
MW224.26 g/mol
LogP0.20
Rot. Bonds4

About methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate

methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate (PubChem CID 135055623) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
PubChem CID135055623
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](N)[C@@H](N)c1ccc(OC)cc1
InChIInChI=1S/C11H16N2O3/c1-15-8-5-3-7(4-6-8)9(12)10(13)11(14)16-2/h3-6,9-10H,12-13H2,1-2H3/t9-,10+/m0/s1
InChIKeyMVLFTZYEXNXWNS-VHSXEESVSA-N
XLogP0.20
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(4-methoxyphenyl)-2-methylpropanamide
CID 67167673
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
CID 88961149
CID 88961149
methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
(1S,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 90478708
(1R,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 10707410
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2-amino-2-(6-methoxynaphthalen-2-yl)acetate
CID 54022420
2-amino-2-(4-methoxyphenyl)acetamide
CID 14569003
(2S)-2-amino-2-(4-methoxyphenyl)acetamide
CID 54341108
(1R)-1-(4-methoxyphenyl)-2-methylbutan-1-amine
CID 171200898

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate (CID 135055623) is methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](N)[C@@H](N)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate?
The InChIKey is MVLFTZYEXNXWNS-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-15-8-5-3-7(4-6-8)9(12)10(13)11(14)16-2/h3-6,9-10H,12-13H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate?
methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 135055623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).