3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid

C16H19ClN2O6 — CID 59365398

IUPAC3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid
SMILESCCOC(=O)C(C)=NOC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O6/c1-3-24-15(22)10(2)19-25-16(23)18-9-12(8-14(20)21)11-4-6-13(17)7-5-11/h4-7,12H,3,8-9H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyCSGRPWPYFLZLJP-UHFFFAOYSA-N
MW370.79 g/mol
LogP2.56
Rot. Bonds8

About 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid

3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid (PubChem CID 59365398) has the molecular formula C16H19ClN2O6 and a molecular weight of 370.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid
PubChem CID59365398
Molecular FormulaC16H19ClN2O6
Molecular Weight370.79 g/mol
Exact Mass370.09
IUPAC Name3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid
SMILESCCOC(=O)C(C)=NOC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O6/c1-3-24-15(22)10(2)19-25-16(23)18-9-12(8-14(20)21)11-4-6-13(17)7-5-11/h4-7,12H,3,8-9H2,1-2H3,(H,18,23)(H,20,21)
InChIKeyCSGRPWPYFLZLJP-UHFFFAOYSA-N
XLogP2.56
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 90989841
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 91531091
4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
CID 112514869
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid (CID 59365398) is 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid is CCOC(=O)C(C)=NOC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid?
The InChIKey is CSGRPWPYFLZLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O6/c1-3-24-15(22)10(2)19-25-16(23)18-9-12(8-14(20)21)11-4-6-13(17)7-5-11/h4-7,12H,3,8-9H2,1-2H3,(H,18,23)(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid?
3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid has a molecular weight of 370.79 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid is sourced from PubChem (CID 59365398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).