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

C17H22N4O4 — CID 173314967

IUPAC2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(c1ccc(C=NN)cc1)(N1CCCC1)C(N)(C(=O)O)C(=O)C=O
InChIInChI=1S/C17H22N4O4/c1-16(21-8-2-3-9-21,17(18,15(24)25)14(23)11-22)13-6-4-12(5-7-13)10-20-19/h4-7,10-11H,2-3,8-9,18-19H2,1H3,(H,24,25)
InChIKeyFPYSZUYUAYCUQC-UHFFFAOYSA-N
MW346.39 g/mol
LogP-0.16
Rot. Bonds7

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

2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 173314967) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid
PubChem CID173314967
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(c1ccc(C=NN)cc1)(N1CCCC1)C(N)(C(=O)O)C(=O)C=O
InChIInChI=1S/C17H22N4O4/c1-16(21-8-2-3-9-21,17(18,15(24)25)14(23)11-22)13-6-4-12(5-7-13)10-20-19/h4-7,10-11H,2-3,8-9,18-19H2,1H3,(H,24,25)
InChIKeyFPYSZUYUAYCUQC-UHFFFAOYSA-N
XLogP-0.16
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.16
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-ylbutanoic acid?
The IUPAC name of 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid (CID 173314967) is 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid is 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-ylbutanoic acid?
The InChIKey is FPYSZUYUAYCUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-16(21-8-2-3-9-21,17(18,15(24)25)14(23)11-22)13-6-4-12(5-7-13)10-20-19/h4-7,10-11H,2-3,8-9,18-19H2,1H3,(H,24,25).
What are the key properties of 2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid?
2-amino-3-(4-methanehydrazonoylphenyl)-2-oxaldehydoyl-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 346.39 g/mol, XLogP of -0.16, 7 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-ylbutanoic acid is sourced from PubChem (CID 173314967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).