2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid

C18H23NO5 — CID 135837105

IUPAC2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
SMILESCCCCC(/N=C/C(C(=O)OCC)=C(/O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H23NO5/c1-3-5-11-15(17(21)22)19-12-14(18(23)24-4-2)16(20)13-9-7-6-8-10-13/h6-10,12,15,20H,3-5,11H2,1-2H3,(H,21,22)/b16-14-,19-12+
InChIKeyIOOOEZDVALEIFH-SLGOKIRESA-N
MW333.38 g/mol
LogP3.23
Rot. Bonds9

About 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid

2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid (PubChem CID 135837105) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
PubChem CID135837105
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
SMILESCCCCC(/N=C/C(C(=O)OCC)=C(/O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H23NO5/c1-3-5-11-15(17(21)22)19-12-14(18(23)24-4-2)16(20)13-9-7-6-8-10-13/h6-10,12,15,20H,3-5,11H2,1-2H3,(H,21,22)/b16-14-,19-12+
InChIKeyIOOOEZDVALEIFH-SLGOKIRESA-N
XLogP3.23
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 135515232
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate
CID 135439073
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135401816
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
benzoic acid;ethyl 2-hydroxyhexanoate;formic acid
CID 141252032

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid?
The IUPAC name of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid (CID 135837105) is 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid.
What is the SMILES notation for 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid?
The canonical SMILES for 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid is CCCCC(/N=C/C(C(=O)OCC)=C(/O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid?
The InChIKey is IOOOEZDVALEIFH-SLGOKIRESA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-5-11-15(17(21)22)19-12-14(18(23)24-4-2)16(20)13-9-7-6-8-10-13/h6-10,12,15,20H,3-5,11H2,1-2H3,(H,21,22)/b16-14-,19-12+.
What are the key properties of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid?
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid has a molecular weight of 333.38 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid is sourced from PubChem (CID 135837105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).