2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid

C17H26N2O3 — CID 170972307

IUPAC2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCNC(Cc1ccc(/C(C)=N\OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C17H26N2O3/c1-6-18-15(16(20)21)11-13-7-9-14(10-8-13)12(2)19-22-17(3,4)5/h7-10,15,18H,6,11H2,1-5H3,(H,20,21)/b19-12-
InChIKeyISSSEMFJHWBOCQ-UNOMPAQXSA-N
MW306.41 g/mol
LogP2.83
Rot. Bonds7

About 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid

2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid (PubChem CID 170972307) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid
PubChem CID170972307
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCNC(Cc1ccc(/C(C)=N\OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C17H26N2O3/c1-6-18-15(16(20)21)11-13-7-9-14(10-8-13)12(2)19-22-17(3,4)5/h7-10,15,18H,6,11H2,1-5H3,(H,20,21)/b19-12-
InChIKeyISSSEMFJHWBOCQ-UNOMPAQXSA-N
XLogP2.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
CID 174370593
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid
CID 174252125
2-(ethylamino)-1-(4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71154738
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid (CID 170972307) is 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid is CCNC(Cc1ccc(/C(C)=N\OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid?
The InChIKey is ISSSEMFJHWBOCQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-6-18-15(16(20)21)11-13-7-9-14(10-8-13)12(2)19-22-17(3,4)5/h7-10,15,18H,6,11H2,1-5H3,(H,20,21)/b19-12-.
What are the key properties of 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid?
2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 170972307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).