methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate

C10H13NO5 — CID 171863832

IUPACmethyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(N)c(O)c1
InChIInChI=1S/C10H13NO5/c1-16-10(15)9(14)8(13)5-2-3-6(11)7(12)4-5/h2-4,8-9,12-14H,11H2,1H3
InChIKeyLRDSLVHFLJRUKE-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.46
Rot. Bonds3

About methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate

methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate (PubChem CID 171863832) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
PubChem CID171863832
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(N)c(O)c1
InChIInChI=1S/C10H13NO5/c1-16-10(15)9(14)8(13)5-2-3-6(11)7(12)4-5/h2-4,8-9,12-14H,11H2,1H3
InChIKeyLRDSLVHFLJRUKE-UHFFFAOYSA-N
XLogP-0.46
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171868834
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
methyl 2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanoate
CID 171863827
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171865250

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate (CID 171863832) is methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(N)c(O)c1.
What is the InChIKey of methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate?
The InChIKey is LRDSLVHFLJRUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-16-10(15)9(14)8(13)5-2-3-6(11)7(12)4-5/h2-4,8-9,12-14H,11H2,1H3.
What are the key properties of methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate?
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate has a molecular weight of 227.22 g/mol, XLogP of -0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171863832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).