2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid

C18H22N4O4 — CID 173315302

IUPAC2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid
SMILESC=CC(c1ccc(C=NN)cc1)(N1CCCC1)C(N)(C(=O)O)C(=O)C=O
InChIInChI=1S/C18H22N4O4/c1-2-17(22-9-3-4-10-22,18(19,16(25)26)15(24)12-23)14-7-5-13(6-8-14)11-21-20/h2,5-8,11-12H,1,3-4,9-10,19-20H2,(H,25,26)
InChIKeyHRDWKWDZKZYJMQ-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.01
Rot. Bonds8

About 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid

2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid (PubChem CID 173315302) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid
PubChem CID173315302
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid
SMILESC=CC(c1ccc(C=NN)cc1)(N1CCCC1)C(N)(C(=O)O)C(=O)C=O
InChIInChI=1S/C18H22N4O4/c1-2-17(22-9-3-4-10-22,18(19,16(25)26)15(24)12-23)14-7-5-13(6-8-14)11-21-20/h2,5-8,11-12H,1,3-4,9-10,19-20H2,(H,25,26)
InChIKeyHRDWKWDZKZYJMQ-UHFFFAOYSA-N
XLogP0.01
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid?
The IUPAC name of 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid (CID 173315302) is 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid.
What is the SMILES notation for 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid?
The canonical SMILES for 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid is C=CC(c1ccc(C=NN)cc1)(N1CCCC1)C(N)(C(=O)O)C(=O)C=O.
What is the InChIKey of 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid?
The InChIKey is HRDWKWDZKZYJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-17(22-9-3-4-10-22,18(19,16(25)26)15(24)12-23)14-7-5-13(6-8-14)11-21-20/h2,5-8,11-12H,1,3-4,9-10,19-20H2,(H,25,26).
What are the key properties of 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid?
2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid has a molecular weight of 358.40 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylpent-4-enoic acid is sourced from PubChem (CID 173315302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).