2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid

C16H21NO5 — CID 119237324

IUPAC2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
SMILESCC(CNC(=O)c1cccc(OCC2CCCO2)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-11(16(19)20)9-17-15(18)12-4-2-5-13(8-12)22-10-14-6-3-7-21-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXNWJSXBRIHXINE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.69
Rot. Bonds7

About 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid

2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid (PubChem CID 119237324) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
PubChem CID119237324
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
SMILESCC(CNC(=O)c1cccc(OCC2CCCO2)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-11(16(19)20)9-17-15(18)12-4-2-5-13(8-12)22-10-14-6-3-7-21-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyXNWJSXBRIHXINE-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(methylamino)propyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 120827818
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
CID 119225550
N-(3-methylbutyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 134023713
N-[2-(dimethylamino)-2-phenylethyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 43044138
(2R)-4-methyl-2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]pentanoic acid
CID 119364315
N-(2-acetamidoethyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 134057513
N-(2-amino-2-ethylbutyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 119640288
propan-2-yl 4-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 24633199
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-3-phenylpropanoic acid
CID 119165878
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 134023779
N-[2-(cycloheptylamino)ethyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 119619503

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid (CID 119237324) is 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid is CC(CNC(=O)c1cccc(OCC2CCCO2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid?
The InChIKey is XNWJSXBRIHXINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(16(19)20)9-17-15(18)12-4-2-5-13(8-12)22-10-14-6-3-7-21-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid?
2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119237324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).