3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C16H25N3O4 — CID 122009244

IUPAC3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCC(C)Oc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccn1
InChIInChI=1S/C16H25N3O4/c1-5-12(3)23-14-8-13(6-7-17-14)9-18-16(22)19(4)10-11(2)15(20)21/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyXEXBCMXWXPPNEF-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.12
Rot. Bonds8

About 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122009244) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122009244
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCC(C)Oc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccn1
InChIInChI=1S/C16H25N3O4/c1-5-12(3)23-14-8-13(6-7-17-14)9-18-16(22)19(4)10-11(2)15(20)21/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,22)(H,20,21)
InChIKeyXEXBCMXWXPPNEF-UHFFFAOYSA-N
XLogP2.12
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[(2-butan-2-yloxypyridine-4-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535265
N-[[2-[(2R)-butan-2-yl]oxy-4-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 97338998
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009600
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003996
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122009244) is 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is CCC(C)Oc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccn1.
What is the InChIKey of 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is XEXBCMXWXPPNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-5-12(3)23-14-8-13(6-7-17-14)9-18-16(22)19(4)10-11(2)15(20)21/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,22)(H,20,21).
What are the key properties of 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122009244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).