[[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate

C13H18N4O4 — CID 123548557

IUPAC[[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)ONCc1ccc(C=CC(=O)NO)nc1
InChIInChI=1S/C13H18N4O4/c1-13(2,14)12(19)21-16-8-9-3-4-10(15-7-9)5-6-11(18)17-20/h3-7,16,20H,8,14H2,1-2H3,(H,17,18)
InChIKeySNVDPJPZJJSWBI-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.11
Rot. Bonds6

About [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate

[[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate (PubChem CID 123548557) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate
PubChem CID123548557
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name[[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)ONCc1ccc(C=CC(=O)NO)nc1
InChIInChI=1S/C13H18N4O4/c1-13(2,14)12(19)21-16-8-9-3-4-10(15-7-9)5-6-11(18)17-20/h3-7,16,20H,8,14H2,1-2H3,(H,17,18)
InChIKeySNVDPJPZJJSWBI-UHFFFAOYSA-N
XLogP-0.11
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate with MolForge

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Related Compounds

methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate
CID 159733705
cyclopentyl 1-[[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]cyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 88531348
2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid
CID 173378553
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
CID 75077156
(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344050
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
N-[(6-ethenyl-3-pyridinyl)methyl]acetamide
CID 67478101
(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide
CID 118150802
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]propanoate
CID 64687344
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 51305933

Frequently Asked Questions

What is the IUPAC name of [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate?
The IUPAC name of [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate (CID 123548557) is [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate.
What is the SMILES notation for [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate?
The canonical SMILES for [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate is CC(C)(N)C(=O)ONCc1ccc(C=CC(=O)NO)nc1.
What is the InChIKey of [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate?
The InChIKey is SNVDPJPZJJSWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-13(2,14)12(19)21-16-8-9-3-4-10(15-7-9)5-6-11(18)17-20/h3-7,16,20H,8,14H2,1-2H3,(H,17,18).
What are the key properties of [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate?
[[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate has a molecular weight of 294.31 g/mol, XLogP of -0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]methylamino] 2-amino-2-methylpropanoate is sourced from PubChem (CID 123548557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).