(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid

C19H21N3O5 — CID 135386874

IUPAC(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(/C(=N\OCc2ccccc2)C(=O)O)ccn1
InChIInChI=1S/C19H21N3O5/c1-19(2,3)27-18(25)21-15-11-14(9-10-20-15)16(17(23)24)22-26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,23,24)(H,20,21,25)/b22-16+
InChIKeyAWJPKTGFDIOSKS-CJLVFECKSA-N
MW371.39 g/mol
LogP3.43
Rot. Bonds6

About (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid

(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid (PubChem CID 135386874) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
PubChem CID135386874
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(/C(=N\OCc2ccccc2)C(=O)O)ccn1
InChIInChI=1S/C19H21N3O5/c1-19(2,3)27-18(25)21-15-11-14(9-10-20-15)16(17(23)24)22-26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,23,24)(H,20,21,25)/b22-16+
InChIKeyAWJPKTGFDIOSKS-CJLVFECKSA-N
XLogP3.43
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
CID 174480721
tert-butyl N-[4-(1-bromo-2-oxo-2-phenylethyl)-2-pyridinyl]carbamate;hydrobromide
CID 11712544
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
CID 158085434
benzyl N-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]carbamate
CID 167736278
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
CID 165379044
tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 68827357
tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
CID 71000664
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid?
The IUPAC name of (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid (CID 135386874) is (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid?
The canonical SMILES for (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid is CC(C)(C)OC(=O)Nc1cc(/C(=N\OCc2ccccc2)C(=O)O)ccn1.
What is the InChIKey of (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid?
The InChIKey is AWJPKTGFDIOSKS-CJLVFECKSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-19(2,3)27-18(25)21-15-11-14(9-10-20-15)16(17(23)24)22-26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,23,24)(H,20,21,25)/b22-16+.
What are the key properties of (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid?
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid has a molecular weight of 371.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid is sourced from PubChem (CID 135386874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).