3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid

C18H24N4O4 — CID 122008614

IUPAC3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-12(17(23)24)11-22(2)18(25)21-14-4-6-15(7-5-14)26-16-8-3-13(9-19)10-20-16/h3,8,10,12,14-15H,4-7,11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeySBHBZZPNUDSEMT-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.01
Rot. Bonds6

About 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122008614) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122008614
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)C(=O)O
InChIInChI=1S/C18H24N4O4/c1-12(17(23)24)11-22(2)18(25)21-14-4-6-15(7-5-14)26-16-8-3-13(9-19)10-20-16/h3,8,10,12,14-15H,4-7,11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeySBHBZZPNUDSEMT-UHFFFAOYSA-N
XLogP2.01
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

6-{[4-({2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)cyclohexyl]oxy}pyridine-3-carbonitrile
CID 10339570
6-{[4-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)cyclohexyl]oxy}pyridine-3-carbonitrile
CID 23646143
3-[4-[4-[(4-Cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 68020591
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 117752067
(2R,3S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]butanoic acid
CID 117752113
(2R)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 117752200
(2R,3S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(5-methyl-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid
CID 117752273
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(5-methyl-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 117752279
3-[4-[4-[(5-Cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 118945514
(2S)-3-[4-[4-[(5-ethyl-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295459
Methyl 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 130278256
Methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 130278425

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122008614) is 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)C(=O)O.
What is the InChIKey of 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SBHBZZPNUDSEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(17(23)24)11-22(2)18(25)21-14-4-6-15(7-5-14)26-16-8-3-13(9-19)10-20-16/h3,8,10,12,14-15H,4-7,11H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 360.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122008614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).