[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

C13H19N2O6P — CID 169288588

IUPAC[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC(C)C)P(=O)(O)O)cn1
InChIInChI=1S/C13H19N2O6P/c1-8(2)6-11(22(18,19)20)12(16)15-9-4-5-10(14-7-9)13(17)21-3/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H2,18,19,20)
InChIKeyVOLJCVXDDQFVSH-UHFFFAOYSA-N
MW330.28 g/mol
LogP1.40
Rot. Bonds6

About [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (PubChem CID 169288588) has the molecular formula C13H19N2O6P and a molecular weight of 330.28 g/mol. Its IUPAC name is [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
PubChem CID169288588
Molecular FormulaC13H19N2O6P
Molecular Weight330.28 g/mol
Exact Mass330.10
IUPAC Name[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC(C)C)P(=O)(O)O)cn1
InChIInChI=1S/C13H19N2O6P/c1-8(2)6-11(22(18,19)20)12(16)15-9-4-5-10(14-7-9)13(17)21-3/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H2,18,19,20)
InChIKeyVOLJCVXDDQFVSH-UHFFFAOYSA-N
XLogP1.40
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2,4-dimethylpentanoylamino)pyridine-2-carboxylate
CID 170275874
[4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
CID 162739001
[(2R)-4-methyl-1-oxo-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
CID 175684230
methyl 5-[(6-methoxycarbonyl-3-pyridinyl)carbamoyl]pyridine-2-carboxylate
CID 166208657
[1-[[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 169288567
methyl 5-(prop-2-ynylamino)pyridine-2-carboxylate
CID 15079356
methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate
CID 66802732
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylate
CID 54156394
[(2R)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 170276026
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345

Frequently Asked Questions

What is the IUPAC name of [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The IUPAC name of [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (CID 169288588) is [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The canonical SMILES for [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is COC(=O)c1ccc(NC(=O)C(CC(C)C)P(=O)(O)O)cn1.
What is the InChIKey of [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The InChIKey is VOLJCVXDDQFVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O6P/c1-8(2)6-11(22(18,19)20)12(16)15-9-4-5-10(14-7-9)13(17)21-3/h4-5,7-8,11H,6H2,1-3H3,(H,15,16)(H2,18,19,20).
What are the key properties of [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
[1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid has a molecular weight of 330.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-methoxycarbonyl-3-pyridinyl)amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is sourced from PubChem (CID 169288588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).