(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate

C15H19N3O2 — CID 68601582

IUPAC(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C15H19N3O2/c1-11-3-5-12(6-4-11)9-20-15(19)14(16-2)7-13-8-17-10-18-13/h3-6,8,10,14,16H,7,9H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyAVGLPYRRVRTAFC-AWEZNQCLSA-N
MW273.34 g/mol
LogP1.59
Rot. Bonds6

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

(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (PubChem CID 68601582) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
PubChem CID68601582
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C15H19N3O2/c1-11-3-5-12(6-4-11)9-20-15(19)14(16-2)7-13-8-17-10-18-13/h3-6,8,10,14,16H,7,9H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyAVGLPYRRVRTAFC-AWEZNQCLSA-N
XLogP1.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68603514
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602495
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 89070857
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 129208407

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (CID 68601582) is (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is CN[C@@H](Cc1cnc[nH]1)C(=O)OCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The InChIKey is AVGLPYRRVRTAFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-3-5-12(6-4-11)9-20-15(19)14(16-2)7-13-8-17-10-18-13/h3-6,8,10,14,16H,7,9H2,1-2H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate has a molecular weight of 273.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is sourced from PubChem (CID 68601582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).