2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid

C16H21N3O5S — CID 86736919

About 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid

2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid (PubChem CID 86736919) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid
• PubChem CID: 86736919
• Molecular Formula: C16H21N3O5S
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.12
• IUPAC Name: 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid
• SMILES: CCOC(=O)C=C(C)NC(C(=O)O)c1ccc(O)c(CSC=NN)c1
• InChI: InChI=1S/C16H21N3O5S/c1-3-24-14(21)6-10(2)19-15(16(22)23)11-4-5-13(20)12(7-11)8-25-9-18-17/h4-7,9,15,19-20H,3,8,17H2,1-2H3,(H,22,23)
• InChIKey: DOHXPERALKXUSC-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 134.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.43
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid?

The IUPAC name of 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid (CID 86736919) is 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid?

The canonical SMILES for 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid is CCOC(=O)C=C(C)NC(C(=O)O)c1ccc(O)c(CSC=NN)c1.

What is the InChIKey of 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid?

The InChIKey is DOHXPERALKXUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-24-14(21)6-10(2)19-15(16(22)23)11-4-5-13(20)12(7-11)8-25-9-18-17/h4-7,9,15,19-20H,3,8,17H2,1-2H3,(H,22,23).

What are the key properties of 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid?

2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid has a molecular weight of 367.43 g/mol, XLogP of 1.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid is sourced from PubChem (CID 86736919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).