3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid

C16H21NO5 — CID 146133270

IUPAC3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C16H21NO5/c18-14(19)6-5-12-3-1-2-4-13(12)15(20)17-11-16(21)7-9-22-10-8-16/h1-4,21H,5-11H2,(H,17,20)(H,18,19)
InChIKeyXZHHJDIVEYVENL-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.98
Rot. Bonds6

About 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid

3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid (PubChem CID 146133270) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid
PubChem CID146133270
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C16H21NO5/c18-14(19)6-5-12-3-1-2-4-13(12)15(20)17-11-16(21)7-9-22-10-8-16/h1-4,21H,5-11H2,(H,17,20)(H,18,19)
InChIKeyXZHHJDIVEYVENL-UHFFFAOYSA-N
XLogP0.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 81131152
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
3-(2-aminophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 107273259
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103849795
N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
(2R)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylpropanamide
CID 81130811
3-(2-aminophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 106101366
3-(2-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 126851273
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 71989539
(2R)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 81130040
1-[(4-hydroxyoxan-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 110936098
N-[(4-hydroxyoxan-4-yl)methyl]-1-methylindole-3-carboxamide
CID 79037076

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid (CID 146133270) is 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1C(=O)NCC1(O)CCOCC1.
What is the InChIKey of 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid?
The InChIKey is XZHHJDIVEYVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c18-14(19)6-5-12-3-1-2-4-13(12)15(20)17-11-16(21)7-9-22-10-8-16/h1-4,21H,5-11H2,(H,17,20)(H,18,19).
What are the key properties of 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid?
3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-hydroxyoxan-4-yl)methylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 146133270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).