[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid

C19H22N4O3 — CID 87540504

IUPAC[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N/N=C/c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H22N4O3/c1-19(2,3)16(22-18(25)26)17(24)23-21-12-13-7-9-14(10-8-13)15-6-4-5-11-20-15/h4-12,16,22H,1-3H3,(H,23,24)(H,25,26)/b21-12+/t16-/m1/s1
InChIKeyLNEFRADFQBUJSW-SVZNOHIVSA-N
MW354.41 g/mol
LogP2.88
Rot. Bonds5

About [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid

[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid (PubChem CID 87540504) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid
PubChem CID87540504
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N/N=C/c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H22N4O3/c1-19(2,3)16(22-18(25)26)17(24)23-21-12-13-7-9-14(10-8-13)15-6-4-5-11-20-15/h4-12,16,22H,1-3H3,(H,23,24)(H,25,26)/b21-12+/t16-/m1/s1
InChIKeyLNEFRADFQBUJSW-SVZNOHIVSA-N
XLogP2.88
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid (CID 87540504) is [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)N/N=C/c1ccc(-c2ccccn2)cc1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid?
The InChIKey is LNEFRADFQBUJSW-SVZNOHIVSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-19(2,3)16(22-18(25)26)17(24)23-21-12-13-7-9-14(10-8-13)15-6-4-5-11-20-15/h4-12,16,22H,1-3H3,(H,23,24)(H,25,26)/b21-12+/t16-/m1/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid?
[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid has a molecular weight of 354.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 87540504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).