(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride

C15H22ClN3O7 — CID 70587977

IUPAC(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
SMILESCN1CC(=O)N(COC(=O)[C@@](C)(N)Cc2ccc(O)c(O)c2)C1=O.Cl.O
InChIInChI=1S/C15H19N3O6.ClH.H2O/c1-15(16,6-9-3-4-10(19)11(20)5-9)13(22)24-8-18-12(21)7-17(2)14(18)23;;/h3-5,19-20H,6-8,16H2,1-2H3;1H;1H2/t15-;;/m0../s1
InChIKeyYVKWAOVCANRJHA-CKUXDGONSA-N
MW391.81 g/mol
LogP-0.65
Rot. Bonds5

About (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride

(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride (PubChem CID 70587977) has the molecular formula C15H22ClN3O7 and a molecular weight of 391.81 g/mol. Its IUPAC name is (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride.

Molecular Properties

Compound Name(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
PubChem CID70587977
Molecular FormulaC15H22ClN3O7
Molecular Weight391.81 g/mol
Exact Mass391.11
IUPAC Name(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
SMILESCN1CC(=O)N(COC(=O)[C@@](C)(N)Cc2ccc(O)c(O)c2)C1=O.Cl.O
InChIInChI=1S/C15H19N3O6.ClH.H2O/c1-15(16,6-9-3-4-10(19)11(20)5-9)13(22)24-8-18-12(21)7-17(2)14(18)23;;/h3-5,19-20H,6-8,16H2,1-2H3;1H;1H2/t15-;;/m0../s1
InChIKeyYVKWAOVCANRJHA-CKUXDGONSA-N
XLogP-0.65
TPSA164.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 67635917
(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride
CID 70589717
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 22752915
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167240933
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
CID 70547377
2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate
CID 70587791
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride?
The IUPAC name of (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride (CID 70587977) is (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride.
What is the SMILES notation for (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride?
The canonical SMILES for (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride is CN1CC(=O)N(COC(=O)[C@@](C)(N)Cc2ccc(O)c(O)c2)C1=O.Cl.O.
What is the InChIKey of (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride?
The InChIKey is YVKWAOVCANRJHA-CKUXDGONSA-N. The full InChI is InChI=1S/C15H19N3O6.ClH.H2O/c1-15(16,6-9-3-4-10(19)11(20)5-9)13(22)24-8-18-12(21)7-17(2)14(18)23;;/h3-5,19-20H,6-8,16H2,1-2H3;1H;1H2/t15-;;/m0../s1.
What are the key properties of (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride?
(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride has a molecular weight of 391.81 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride is sourced from PubChem (CID 70587977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).