(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid

C17H21NO3 — CID 88560529

IUPAC(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid
SMILESC#CCN(C)C(C/C(=C/C(=O)O)OCC)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-4-11-18(3)16(14-9-7-6-8-10-14)12-15(21-5-2)13-17(19)20/h1,6-10,13,16H,5,11-12H2,2-3H3,(H,19,20)/b15-13-
InChIKeyGSHKEEWMCALYBB-SQFISAMPSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds8

About (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid

(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid (PubChem CID 88560529) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid
PubChem CID88560529
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid
SMILESC#CCN(C)C(C/C(=C/C(=O)O)OCC)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-4-11-18(3)16(14-9-7-6-8-10-14)12-15(21-5-2)13-17(19)20/h1,6-10,13,16H,5,11-12H2,2-3H3,(H,19,20)/b15-13-
InChIKeyGSHKEEWMCALYBB-SQFISAMPSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-methyl-2-phenyl-N-prop-2-ynylacetamide
CID 104898271
ethyl (Z)-3-ethoxy-5-hydroxy-5-phenylpent-2-enoate
CID 11572497
ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate
CID 56599357
ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
CID 134521272
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
[(1S)-2-[methyl(prop-2-ynyl)amino]-1-phenylpropyl] trifluoromethanesulfonate
CID 130217154
2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
CID 79273974
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate
CID 11550821
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methyl-2-phenylacetamide
CID 104897437
ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
CID 102186725
ethyl 3-(dimethylamino)-2-phenylhept-4-enoate
CID 154230488

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid?
The IUPAC name of (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid (CID 88560529) is (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid.
What is the SMILES notation for (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid?
The canonical SMILES for (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid is C#CCN(C)C(C/C(=C/C(=O)O)OCC)c1ccccc1.
What is the InChIKey of (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid?
The InChIKey is GSHKEEWMCALYBB-SQFISAMPSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-11-18(3)16(14-9-7-6-8-10-14)12-15(21-5-2)13-17(19)20/h1,6-10,13,16H,5,11-12H2,2-3H3,(H,19,20)/b15-13-.
What are the key properties of (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid?
(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid is sourced from PubChem (CID 88560529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).