2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid

C17H23NO4 — CID 120541174

IUPAC2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC1CC(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)CCO1
InChIInChI=1S/C17H23NO4/c1-11(17(20)21)9-13-3-5-15(6-4-13)18-16(19)14-7-8-22-12(2)10-14/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyTUQDNKCIOJTZCE-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.70
Rot. Bonds5

About 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid

2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120541174) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID120541174
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC1CC(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)CCO1
InChIInChI=1S/C17H23NO4/c1-11(17(20)21)9-13-3-5-15(6-4-13)18-16(19)14-7-8-22-12(2)10-14/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyTUQDNKCIOJTZCE-UHFFFAOYSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541217
2-[2-fluoro-4-[(2-methyloxane-4-carbonyl)amino]phenyl]acetic acid
CID 122109696
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
CID 120516078
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 104979108
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
N-[4-[[(2R,4R)-2-methyloxan-4-yl]carbamoylamino]phenyl]cyclopropanecarboxamide
CID 97254109
5-[[[(2R,4R)-2-methyloxane-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129467906
5-methyl-N-[4-[1-(propylamino)ethyl]phenyl]oxolane-3-carboxamide
CID 114824615
3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541391

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid (CID 120541174) is 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid is CC1CC(C(=O)Nc2ccc(CC(C)C(=O)O)cc2)CCO1.
What is the InChIKey of 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is TUQDNKCIOJTZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(17(20)21)9-13-3-5-15(6-4-13)18-16(19)14-7-8-22-12(2)10-14/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid?
2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(2-methyloxane-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120541174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).