2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride

C16H23Cl2N3O2 — CID 68603759

IUPAC2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
SMILESCCN[C@@H](Cc1cnc[nH]1)C(=O)OCCc1ccccc1.Cl.Cl
InChIInChI=1S/C16H21N3O2.2ClH/c1-2-18-15(10-14-11-17-12-19-14)16(20)21-9-8-13-6-4-3-5-7-13;;/h3-7,11-12,15,18H,2,8-10H2,1H3,(H,17,19);2*1H/t15-;;/m0../s1
InChIKeyOTYZCOJJWWYXRJ-CKUXDGONSA-N
MW360.29 g/mol
LogP2.56
Rot. Bonds8

About 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride

2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride (PubChem CID 68603759) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride.

Molecular Properties

Compound Name2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
PubChem CID68603759
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Name2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
SMILESCCN[C@@H](Cc1cnc[nH]1)C(=O)OCCc1ccccc1.Cl.Cl
InChIInChI=1S/C16H21N3O2.2ClH/c1-2-18-15(10-14-11-17-12-19-14)16(20)21-9-8-13-6-4-3-5-7-13;;/h3-7,11-12,15,18H,2,8-10H2,1H3,(H,17,19);2*1H/t15-;;/m0../s1
InChIKeyOTYZCOJJWWYXRJ-CKUXDGONSA-N
XLogP2.56
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602495
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
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
2-phenylethyl 2-(1H-imidazol-5-yl)propanoate
CID 70010888
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
ethyl (2S)-3-(1H-imidazol-5-yl)-2-(phenoxycarbonylamino)propanoate
CID 14420436
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 68835809

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
The IUPAC name of 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride (CID 68603759) is 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride.
What is the SMILES notation for 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
The canonical SMILES for 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride is CCN[C@@H](Cc1cnc[nH]1)C(=O)OCCc1ccccc1.Cl.Cl.
What is the InChIKey of 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
The InChIKey is OTYZCOJJWWYXRJ-CKUXDGONSA-N. The full InChI is InChI=1S/C16H21N3O2.2ClH/c1-2-18-15(10-14-11-17-12-19-14)16(20)21-9-8-13-6-4-3-5-7-13;;/h3-7,11-12,15,18H,2,8-10H2,1H3,(H,17,19);2*1H/t15-;;/m0../s1.
What are the key properties of 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride has a molecular weight of 360.29 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride is sourced from PubChem (CID 68603759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).