4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride

C14H20ClNO4 — CID 174370593

IUPAC4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
SMILESCCN[C@H](Cc1ccc(C(=O)O)cc1)C(=O)OCC.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-3-15-12(14(18)19-4-2)9-10-5-7-11(8-6-10)13(16)17;/h5-8,12,15H,3-4,9H2,1-2H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyVRLCFFDIGDLBBQ-UTONKHPSSA-N
MW301.77 g/mol
LogP1.89
Rot. Bonds7

About 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride

4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride (PubChem CID 174370593) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
PubChem CID174370593
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
SMILESCCN[C@H](Cc1ccc(C(=O)O)cc1)C(=O)OCC.Cl
InChIInChI=1S/C14H19NO4.ClH/c1-3-15-12(14(18)19-4-2)9-10-5-7-11(8-6-10)13(16)17;/h5-8,12,15H,3-4,9H2,1-2H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyVRLCFFDIGDLBBQ-UTONKHPSSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-(3,5-dichlorophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 122033369
3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid
CID 170972307
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride (CID 174370593) is 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride is CCN[C@H](Cc1ccc(C(=O)O)cc1)C(=O)OCC.Cl.
What is the InChIKey of 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride?
The InChIKey is VRLCFFDIGDLBBQ-UTONKHPSSA-N. The full InChI is InChI=1S/C14H19NO4.ClH/c1-3-15-12(14(18)19-4-2)9-10-5-7-11(8-6-10)13(16)17;/h5-8,12,15H,3-4,9H2,1-2H3,(H,16,17);1H/t12-;/m1./s1.
What are the key properties of 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride?
4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride is sourced from PubChem (CID 174370593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).