3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid

C17H23NO4 — CID 136553511

IUPAC3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid
SMILESCC1OCCCC1C(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-15(8-5-11-22-13)17(21)18(10-9-16(19)20)12-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,19,20)
InChIKeyTXJKKYMWPFSLFY-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.31
Rot. Bonds6

About 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid

3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid (PubChem CID 136553511) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid
PubChem CID136553511
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid
SMILESCC1OCCCC1C(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-15(8-5-11-22-13)17(21)18(10-9-16(19)20)12-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,19,20)
InChIKeyTXJKKYMWPFSLFY-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide
CID 129000788
(2R,3R)-N-benzyl-2-methyl-N-[(6-methyl-2-pyridinyl)methyl]oxolane-3-carboxamide
CID 97332672
(2S,3S)-N-benzyl-2-methyl-N-[(6-methyl-2-pyridinyl)methyl]oxolane-3-carboxamide
CID 97332675
3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
CID 60989897
(2R)-N-benzyl-N-(3,3,3-trifluoropropyl)oxolane-2-carboxamide
CID 99834856
(2R,3R)-N-ethyl-N-(2-hydroxyethyl)-2-methyloxane-3-carboxamide
CID 129399564
(2R,3S)-N-ethyl-N-(2-hydroxyethyl)-2-methyloxane-3-carboxamide
CID 129399565
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
CID 124699854
cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93234593
N-ethyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-3-carboxamide
CID 137216385
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
(2S)-N-[4-[[benzyl(propyl)carbamoyl]amino]phenyl]oxolane-2-carboxamide
CID 51945893

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid (CID 136553511) is 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid is CC1OCCCC1C(=O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid?
The InChIKey is TXJKKYMWPFSLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-15(8-5-11-22-13)17(21)18(10-9-16(19)20)12-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,19,20).
What are the key properties of 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid?
3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 136553511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).