2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid

C16H15N3O4 — CID 70030493

IUPAC2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid
SMILESNC(=C(C(=O)O)C(=O)O)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C16H15N3O4/c17-14(13(15(20)21)16(22)23)11-6-7-12(19-9-11)18-8-10-4-2-1-3-5-10/h1-7,9H,8,17H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyZAIRWMOFYRIPDJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.53
Rot. Bonds6

About 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid

2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid (PubChem CID 70030493) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid
PubChem CID70030493
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid
SMILESNC(=C(C(=O)O)C(=O)O)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C16H15N3O4/c17-14(13(15(20)21)16(22)23)11-6-7-12(19-9-11)18-8-10-4-2-1-3-5-10/h1-7,9H,8,17H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyZAIRWMOFYRIPDJ-UHFFFAOYSA-N
XLogP1.53
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid?
The IUPAC name of 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid (CID 70030493) is 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid.
What is the SMILES notation for 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid?
The canonical SMILES for 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid is NC(=C(C(=O)O)C(=O)O)c1ccc(NCc2ccccc2)nc1.
What is the InChIKey of 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid?
The InChIKey is ZAIRWMOFYRIPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c17-14(13(15(20)21)16(22)23)11-6-7-12(19-9-11)18-8-10-4-2-1-3-5-10/h1-7,9H,8,17H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid?
2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid has a molecular weight of 313.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid is sourced from PubChem (CID 70030493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).