tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate

C20H24N4O4 — CID 69058505

IUPACtert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(C(=O)N(N)c2ccccc2)nc1
InChIInChI=1S/C20H24N4O4/c1-20(2,3)28-17(25)11-12-22-18(26)14-9-10-16(23-13-14)19(27)24(21)15-7-5-4-6-8-15/h4-10,13H,11-12,21H2,1-3H3,(H,22,26)
InChIKeyXTXQKTCKXWPMET-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate

tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate (PubChem CID 69058505) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate
PubChem CID69058505
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nametert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(C(=O)N(N)c2ccccc2)nc1
InChIInChI=1S/C20H24N4O4/c1-20(2,3)28-17(25)11-12-22-18(26)14-9-10-16(23-13-14)19(27)24(21)15-7-5-4-6-8-15/h4-10,13H,11-12,21H2,1-3H3,(H,22,26)
InChIKeyXTXQKTCKXWPMET-UHFFFAOYSA-N
XLogP2.06
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate (CID 69058505) is tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)c1ccc(C(=O)N(N)c2ccccc2)nc1.
What is the InChIKey of tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate?
The InChIKey is XTXQKTCKXWPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-20(2,3)28-17(25)11-12-22-18(26)14-9-10-16(23-13-14)19(27)24(21)15-7-5-4-6-8-15/h4-10,13H,11-12,21H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate?
tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate has a molecular weight of 384.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 69058505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).