2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride

C19H29Cl2N3O2 — CID 68602495

IUPAC2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OCCc1ccc(C(C)(C)C)cc1.Cl.Cl
InChIInChI=1S/C19H27N3O2.2ClH/c1-19(2,3)15-7-5-14(6-8-15)9-10-24-18(23)17(20-4)11-16-12-21-13-22-16;;/h5-8,12-13,17,20H,9-11H2,1-4H3,(H,21,22);2*1H/t17-;;/m0../s1
InChIKeySRHMSTUGQWVLHK-RMRYJAPISA-N
MW402.37 g/mol
LogP3.47
Rot. Bonds7

About 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride

2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride (PubChem CID 68602495) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
PubChem CID68602495
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OCCc1ccc(C(C)(C)C)cc1.Cl.Cl
InChIInChI=1S/C19H27N3O2.2ClH/c1-19(2,3)15-7-5-14(6-8-15)9-10-24-18(23)17(20-4)11-16-12-21-13-22-16;;/h5-8,12-13,17,20H,9-11H2,1-4H3,(H,21,22);2*1H/t17-;;/m0../s1
InChIKeySRHMSTUGQWVLHK-RMRYJAPISA-N
XLogP3.47
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 68603759
(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68603514
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 178181329
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 66224172

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The IUPAC name of 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride (CID 68602495) is 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The canonical SMILES for 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride is CN[C@@H](Cc1cnc[nH]1)C(=O)OCCc1ccc(C(C)(C)C)cc1.Cl.Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The InChIKey is SRHMSTUGQWVLHK-RMRYJAPISA-N. The full InChI is InChI=1S/C19H27N3O2.2ClH/c1-19(2,3)15-7-5-14(6-8-15)9-10-24-18(23)17(20-4)11-16-12-21-13-22-16;;/h5-8,12-13,17,20H,9-11H2,1-4H3,(H,21,22);2*1H/t17-;;/m0../s1.
What are the key properties of 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride has a molecular weight of 402.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride is sourced from PubChem (CID 68602495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).