3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

C18H23NO4 — CID 126781002

IUPAC3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccc(C=CC(=O)N(CCC(=O)O)C2CCOCC2)cc1
InChIInChI=1S/C18H23NO4/c1-14-2-4-15(5-3-14)6-7-17(20)19(11-8-18(21)22)16-9-12-23-13-10-16/h2-7,16H,8-13H2,1H3,(H,21,22)
InChIKeyHXQJEAIVZFKOIY-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.49
Rot. Bonds6

About 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid

3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 126781002) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
PubChem CID126781002
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccc(C=CC(=O)N(CCC(=O)O)C2CCOCC2)cc1
InChIInChI=1S/C18H23NO4/c1-14-2-4-15(5-3-14)6-7-17(20)19(11-8-18(21)22)16-9-12-23-13-10-16/h2-7,16H,8-13H2,1H3,(H,21,22)
InChIKeyHXQJEAIVZFKOIY-UHFFFAOYSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126789602
2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126778630
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126778173
3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 60845085
3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126795276
2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132967853
(E)-N-cyclohexyl-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 55377955
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate
CID 76903584
3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid
CID 129009140

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid (CID 126781002) is 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is Cc1ccc(C=CC(=O)N(CCC(=O)O)C2CCOCC2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is HXQJEAIVZFKOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-14-2-4-15(5-3-14)6-7-17(20)19(11-8-18(21)22)16-9-12-23-13-10-16/h2-7,16H,8-13H2,1H3,(H,21,22).
What are the key properties of 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid?
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 126781002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).