methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride

C10H15ClN2O4 — CID 141406892

IUPACmethyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)(N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C10H14N2O4.ClH/c1-16-9(15)10(11,12)5-6-2-3-7(13)8(14)4-6;/h2-4,13-14H,5,11-12H2,1H3;1H
InChIKeyAVQDSSRBZNMDCM-UHFFFAOYSA-N
MW262.69 g/mol
LogP-0.15
Rot. Bonds3

About methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride

methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride (PubChem CID 141406892) has the molecular formula C10H15ClN2O4 and a molecular weight of 262.69 g/mol. Its IUPAC name is methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
PubChem CID141406892
Molecular FormulaC10H15ClN2O4
Molecular Weight262.69 g/mol
Exact Mass262.07
IUPAC Namemethyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(N)(N)Cc1ccc(O)c(O)c1.Cl
InChIInChI=1S/C10H14N2O4.ClH/c1-16-9(15)10(11,12)5-6-2-3-7(13)8(14)4-6;/h2-4,13-14H,5,11-12H2,1H3;1H
InChIKeyAVQDSSRBZNMDCM-UHFFFAOYSA-N
XLogP-0.15
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 5-0.15
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
[(4S)-4-amino-4-[(3,4-dihydroxyphenyl)methyl]-5-methoxy-5-oxopentyl] benzoate
CID 67213974
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
CID 43725940
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
CID 70547377
prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 67635917
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
(3-methoxyphenyl)methyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
CID 91488477
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
CID 67576357
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
CID 70587977
N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
CID 67129617

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride (CID 141406892) is methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride is COC(=O)C(N)(N)Cc1ccc(O)c(O)c1.Cl.
What is the InChIKey of methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
The InChIKey is AVQDSSRBZNMDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4.ClH/c1-16-9(15)10(11,12)5-6-2-3-7(13)8(14)4-6;/h2-4,13-14H,5,11-12H2,1H3;1H.
What are the key properties of methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride?
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride has a molecular weight of 262.69 g/mol, XLogP of -0.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 141406892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).