methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate

C10H14N2O3 — CID 86019498

IUPACmethyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc(O)c(N)c1
InChIInChI=1S/C10H14N2O3/c1-15-10(14)8(12)5-6-2-3-9(13)7(11)4-6/h2-4,8,13H,5,11-12H2,1H3
InChIKeyKZGGIOWCNWQXAZ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.02
Rot. Bonds3

About methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate

methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate (PubChem CID 86019498) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
PubChem CID86019498
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc(O)c(N)c1
InChIInChI=1S/C10H14N2O3/c1-15-10(14)8(12)5-6-2-3-9(13)7(11)4-6/h2-4,8,13H,5,11-12H2,1H3
InChIKeyKZGGIOWCNWQXAZ-UHFFFAOYSA-N
XLogP0.02
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
(2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 91296198

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate (CID 86019498) is methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate is COC(=O)C(N)Cc1ccc(O)c(N)c1.
What is the InChIKey of methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate?
The InChIKey is KZGGIOWCNWQXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-15-10(14)8(12)5-6-2-3-9(13)7(11)4-6/h2-4,8,13H,5,11-12H2,1H3.
What are the key properties of methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate?
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate has a molecular weight of 210.23 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 86019498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).