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'}

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Related Compounds

tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate
CID 86674244
5-[[3-(diethylamino)-3-oxopropyl]carbamoyl]pyridine-2-carboxylic acid
CID 115588687
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
2-N,5-N-bis(2-phenylsulfanylethyl)pyridine-2,5-dicarboxamide
CID 2174445
3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 157390794
tert-butyl 3-[(4-quinolin-8-yloxybenzoyl)amino]propanoate
CID 59702180
tert-butyl 3-[(5-cyano-6-methylsulfonylpyridine-3-carbonyl)amino]propanoate
CID 171804902
2-N,2-N-diphenylpyridine-2,5-dicarboxamide
CID 169087629
tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 159315411
5-N-propylpyridine-2,5-dicarboxamide
CID 47460537
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
6-(N-benzylanilino)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153077

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).