3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate

C16H24N2O4 — CID 139614946

IUPAC3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate
SMILESCCC(C)(CC)OC(=O)CCNC(=O)c1ccnc(CO)c1
InChIInChI=1S/C16H24N2O4/c1-4-16(3,5-2)22-14(20)7-9-18-15(21)12-6-8-17-13(10-12)11-19/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H,18,21)
InChIKeyBTIBQAHBSPZWAC-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.82
Rot. Bonds8

About 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate

3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate (PubChem CID 139614946) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate
PubChem CID139614946
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate
SMILESCCC(C)(CC)OC(=O)CCNC(=O)c1ccnc(CO)c1
InChIInChI=1S/C16H24N2O4/c1-4-16(3,5-2)22-14(20)7-9-18-15(21)12-6-8-17-13(10-12)11-19/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H,18,21)
InChIKeyBTIBQAHBSPZWAC-UHFFFAOYSA-N
XLogP1.82
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyclopentylethyl)-2-(hydroxymethyl)pyridine-4-carboxamide
CID 115116140
2-(hydroxymethyl)-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 115116136
methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate
CID 10027737
N-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)pyridine-4-carboxamide
CID 115116099
2-(hydroxymethyl)-N-[2-(oxan-4-yl)ethyl]pyridine-4-carboxamide
CID 115116142
2-(cyanomethyl)-N-(2,2,3-trimethylbutyl)pyridine-4-carboxamide
CID 115116253
N-(2-aminoethyl)-2-(aminomethyl)pyridine-4-carboxamide
CID 114326296
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
2-(aminomethyl)-N-(2-ethyl-2-hydroxybutyl)pyridine-4-carboxamide
CID 114326677
N-[3-(diethylamino)-3-oxopropyl]-2-fluoropyridine-4-carboxamide
CID 61292893
N-propyl-2-[4-(propylcarbamoyl)-2-pyridinyl]pyridine-4-carboxamide
CID 57050532
2-(aminomethyl)-N-(2-methylsulfanylethyl)pyridine-4-carboxamide
CID 114326601

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate?
The IUPAC name of 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate (CID 139614946) is 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate.
What is the SMILES notation for 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate?
The canonical SMILES for 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate is CCC(C)(CC)OC(=O)CCNC(=O)c1ccnc(CO)c1.
What is the InChIKey of 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate?
The InChIKey is BTIBQAHBSPZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-16(3,5-2)22-14(20)7-9-18-15(21)12-6-8-17-13(10-12)11-19/h6,8,10,19H,4-5,7,9,11H2,1-3H3,(H,18,21).
What are the key properties of 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate?
3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate has a molecular weight of 308.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 3-[[2-(hydroxymethyl)pyridine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 139614946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).