[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H21Cl2N3O5 — CID 70130588

IUPAC[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O5/c1-11(24-19(28)30-20(2,3)4)18(27)29-13-7-5-12(6-8-13)25-17(26)16-14(21)9-23-10-15(16)22/h5-11H,1-4H3,(H,24,28)(H,25,26)
InChIKeyGXGYKXQSUBZOEA-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.46
Rot. Bonds5

About [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70130588) has the molecular formula C20H21Cl2N3O5 and a molecular weight of 454.31 g/mol. Its IUPAC name is [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID70130588
Molecular FormulaC20H21Cl2N3O5
Molecular Weight454.31 g/mol
Exact Mass453.09
IUPAC Name[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O5/c1-11(24-19(28)30-20(2,3)4)18(27)29-13-7-5-12(6-8-13)25-17(26)16-14(21)9-23-10-15(16)22/h5-11H,1-4H3,(H,24,28)(H,25,26)
InChIKeyGXGYKXQSUBZOEA-UHFFFAOYSA-N
XLogP4.46
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22827520
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
ethyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 141067849
2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 141067812
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659202
methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 161090593
tert-butyl N-[4-(4-propan-2-yloxyanilino)phenyl]carbamate
CID 112987837

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70130588) is [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1.
What is the InChIKey of [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GXGYKXQSUBZOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5/c1-11(24-19(28)30-20(2,3)4)18(27)29-13-7-5-12(6-8-13)25-17(26)16-14(21)9-23-10-15(16)22/h5-11H,1-4H3,(H,24,28)(H,25,26).
What are the key properties of [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 454.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70130588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).