1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate

C18H22N4O4 — CID 67644962

IUPAC1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate
SMILESCC(C)(C)OC(=O)C(N)C(=O)Oc1ccc(Nc2ncccc2N)cc1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)14(20)16(23)25-12-8-6-11(7-9-12)22-15-13(19)5-4-10-21-15/h4-10,14H,19-20H2,1-3H3,(H,21,22)
InChIKeyNYFBITURMFSLHY-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.98
Rot. Bonds5

About 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate

1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate (PubChem CID 67644962) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate.

Molecular Properties

Compound Name1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate
PubChem CID67644962
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate
SMILESCC(C)(C)OC(=O)C(N)C(=O)Oc1ccc(Nc2ncccc2N)cc1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)14(20)16(23)25-12-8-6-11(7-9-12)22-15-13(19)5-4-10-21-15/h4-10,14H,19-20H2,1-3H3,(H,21,22)
InChIKeyNYFBITURMFSLHY-UHFFFAOYSA-N
XLogP1.98
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate?
The IUPAC name of 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate (CID 67644962) is 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate.
What is the SMILES notation for 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate?
The canonical SMILES for 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate is CC(C)(C)OC(=O)C(N)C(=O)Oc1ccc(Nc2ncccc2N)cc1.
What is the InChIKey of 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate?
The InChIKey is NYFBITURMFSLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)26-17(24)14(20)16(23)25-12-8-6-11(7-9-12)22-15-13(19)5-4-10-21-15/h4-10,14H,19-20H2,1-3H3,(H,21,22).
What are the key properties of 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate?
1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate has a molecular weight of 358.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[(3-amino-2-pyridinyl)amino]phenyl] 3-O-tert-butyl 2-aminopropanedioate is sourced from PubChem (CID 67644962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).