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

C17H21NO5 — CID 135417313

IUPAC2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C(/C=N/C(C(=O)O)C(C)C)=C(\O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-4-23-17(22)13(10-18-14(11(2)3)16(20)21)15(19)12-8-6-5-7-9-12/h5-11,14,19H,4H2,1-3H3,(H,20,21)/b15-13-,18-10+
InChIKeyBKXOAJFHPBGJHV-XPTGQKDYSA-N
MW319.36 g/mol
LogP2.70
Rot. Bonds7

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

2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid (PubChem CID 135417313) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
PubChem CID135417313
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C(/C=N/C(C(=O)O)C(C)C)=C(\O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-4-23-17(22)13(10-18-14(11(2)3)16(20)21)15(19)12-8-6-5-7-9-12/h5-11,14,19H,4H2,1-3H3,(H,20,21)/b15-13-,18-10+
InChIKeyBKXOAJFHPBGJHV-XPTGQKDYSA-N
XLogP2.70
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid (CID 135417313) is 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid is CCOC(=O)C(/C=N/C(C(=O)O)C(C)C)=C(\O)c1ccccc1.
What is the InChIKey of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid?
The InChIKey is BKXOAJFHPBGJHV-XPTGQKDYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-4-23-17(22)13(10-18-14(11(2)3)16(20)21)15(19)12-8-6-5-7-9-12/h5-11,14,19H,4H2,1-3H3,(H,20,21)/b15-13-,18-10+.
What are the key properties of 2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid?
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.70, 7 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]-3-methylbutanoic acid is sourced from PubChem (CID 135417313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).