ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate

C9H15N3O2 — CID 130225450

IUPACethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1cnc[nH]1)NC
InChIInChI=1S/C9H15N3O2/c1-3-14-9(13)8(10-2)4-7-5-11-6-12-7/h5-6,8,10H,3-4H2,1-2H3,(H,11,12)/t8-/m1/s1
InChIKeyHSHQLHOYYFPWSQ-MRVPVSSYSA-N
MW197.24 g/mol
LogP0.10
Rot. Bonds5

About ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate

ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (PubChem CID 130225450) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
PubChem CID130225450
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1cnc[nH]1)NC
InChIInChI=1S/C9H15N3O2/c1-3-14-9(13)8(10-2)4-7-5-11-6-12-7/h5-6,8,10H,3-4H2,1-2H3,(H,11,12)/t8-/m1/s1
InChIKeyHSHQLHOYYFPWSQ-MRVPVSSYSA-N
XLogP0.10
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[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
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175665144
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68603514
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864217

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The IUPAC name of ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (CID 130225450) is ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The canonical SMILES for ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is CCOC(=O)[C@@H](Cc1cnc[nH]1)NC.
What is the InChIKey of ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The InChIKey is HSHQLHOYYFPWSQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-14-9(13)8(10-2)4-7-5-11-6-12-7/h5-6,8,10H,3-4H2,1-2H3,(H,11,12)/t8-/m1/s1.
What are the key properties of ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate has a molecular weight of 197.24 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is sourced from PubChem (CID 130225450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).