(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride

C14H18Cl3N3O2 — CID 68603514

IUPAC(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C14H16ClN3O2.2ClH/c1-16-13(6-12-7-17-9-18-12)14(19)20-8-10-2-4-11(15)5-3-10;;/h2-5,7,9,13,16H,6,8H2,1H3,(H,17,18);2*1H/t13-;;/m0../s1
InChIKeyJLWBACTUXXILTI-GXKRWWSZSA-N
MW366.68 g/mol
LogP2.78
Rot. Bonds6

About (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride

(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride (PubChem CID 68603514) has the molecular formula C14H18Cl3N3O2 and a molecular weight of 366.68 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
PubChem CID68603514
Molecular FormulaC14H18Cl3N3O2
Molecular Weight366.68 g/mol
Exact Mass365.05
IUPAC Name(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C14H16ClN3O2.2ClH/c1-16-13(6-12-7-17-9-18-12)14(19)20-8-10-2-4-11(15)5-3-10;;/h2-5,7,9,13,16H,6,8H2,1H3,(H,17,18);2*1H/t13-;;/m0../s1
InChIKeyJLWBACTUXXILTI-GXKRWWSZSA-N
XLogP2.78
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.68
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
(4-chlorophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894908
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
2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602495
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 13420955
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 82824643

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The IUPAC name of (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride (CID 68603514) is (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride is CN[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
The InChIKey is JLWBACTUXXILTI-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H16ClN3O2.2ClH/c1-16-13(6-12-7-17-9-18-12)14(19)20-8-10-2-4-11(15)5-3-10;;/h2-5,7,9,13,16H,6,8H2,1H3,(H,17,18);2*1H/t13-;;/m0../s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride?
(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride has a molecular weight of 366.68 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride is sourced from PubChem (CID 68603514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).