(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride

C15H25Cl2N3O6 — CID 70589717

IUPAC(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride
SMILESCl.Cl.Cn1ccnc1COC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.O.O
InChIInChI=1S/C15H19N3O4.2ClH.2H2O/c1-15(16,8-10-3-4-11(19)12(20)7-10)14(21)22-9-13-17-5-6-18(13)2;;;;/h3-7,19-20H,8-9,16H2,1-2H3;2*1H;2*1H2/t15-;;;;/m0..../s1
InChIKeyNFTOSNKVBKKOJH-FWELSTJRSA-N
MW414.29 g/mol
LogP0.03
Rot. Bonds5

About (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride

(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride (PubChem CID 70589717) has the molecular formula C15H25Cl2N3O6 and a molecular weight of 414.29 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride
PubChem CID70589717
Molecular FormulaC15H25Cl2N3O6
Molecular Weight414.29 g/mol
Exact Mass413.11
IUPAC Name(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride
SMILESCl.Cl.Cn1ccnc1COC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.O.O
InChIInChI=1S/C15H19N3O4.2ClH.2H2O/c1-15(16,8-10-3-4-11(19)12(20)7-10)14(21)22-9-13-17-5-6-18(13)2;;;;/h3-7,19-20H,8-9,16H2,1-2H3;2*1H;2*1H2/t15-;;;;/m0..../s1
InChIKeyNFTOSNKVBKKOJH-FWELSTJRSA-N
XLogP0.03
TPSA173.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 50.03
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'}

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Related Compounds

ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
CID 70587977
prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 67635917
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate
CID 75399571
2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167240933
1-amino-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119858947
(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate
CID 160821391
(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
CID 71912654
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride?
The IUPAC name of (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride (CID 70589717) is (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride?
The canonical SMILES for (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride is Cl.Cl.Cn1ccnc1COC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.O.O.
What is the InChIKey of (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride?
The InChIKey is NFTOSNKVBKKOJH-FWELSTJRSA-N. The full InChI is InChI=1S/C15H19N3O4.2ClH.2H2O/c1-15(16,8-10-3-4-11(19)12(20)7-10)14(21)22-9-13-17-5-6-18(13)2;;;;/h3-7,19-20H,8-9,16H2,1-2H3;2*1H;2*1H2/t15-;;;;/m0..../s1.
What are the key properties of (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride?
(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride has a molecular weight of 414.29 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride is sourced from PubChem (CID 70589717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).