methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

C10H13NO5 — CID 70351176

IUPACmethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO5/c1-16-10(15)8(11)9(14)5-2-3-6(12)7(13)4-5/h2-4,8-9,12-14H,11H2,1H3/t8-,9?/m0/s1
InChIKeyCDVZDLOJFHGHRS-IENPIDJESA-N
MW227.22 g/mol
LogP-0.37
Rot. Bonds3

About methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (PubChem CID 70351176) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
PubChem CID70351176
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO5/c1-16-10(15)8(11)9(14)5-2-3-6(12)7(13)4-5/h2-4,8-9,12-14H,11H2,1H3/t8-,9?/m0/s1
InChIKeyCDVZDLOJFHGHRS-IENPIDJESA-N
XLogP-0.37
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 ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 14030167
methyl (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 10331898
2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-N,N-dimethylpropanamide
CID 76683329
(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351136
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
propan-2-yl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-(methylamino)propanoate
CID 139661090
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CID 70351176) is methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is COC(=O)[C@@H](N)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The InChIKey is CDVZDLOJFHGHRS-IENPIDJESA-N. The full InChI is InChI=1S/C10H13NO5/c1-16-10(15)8(11)9(14)5-2-3-6(12)7(13)4-5/h2-4,8-9,12-14H,11H2,1H3/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate has a molecular weight of 227.22 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 70351176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).