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

C19H27NO4 — CID 122146320

IUPAC3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccccc1C(C)CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C19H27NO4/c1-14-5-3-4-6-17(14)15(2)13-18(21)20(10-7-19(22)23)16-8-11-24-12-9-16/h3-6,15-16H,7-13H2,1-2H3,(H,22,23)
InChIKeyFYGCBHUOMXMFKN-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.97
Rot. Bonds7

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

3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146320) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid
PubChem CID122146320
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccccc1C(C)CC(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C19H27NO4/c1-14-5-3-4-6-17(14)15(2)13-18(21)20(10-7-19(22)23)16-8-11-24-12-9-16/h3-6,15-16H,7-13H2,1-2H3,(H,22,23)
InChIKeyFYGCBHUOMXMFKN-UHFFFAOYSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid
CID 124692265
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252
2-[oxan-4-yl-[3-[2-(trifluoromethyl)phenyl]butanoyl]amino]acetic acid
CID 119211337
2-[cyclopropyl-[3-(2-methylphenyl)butanoyl]amino]propanoic acid
CID 119202486
CID 167634596
CID 167634596
3-[[2-(3,4-dimethylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212286
3-[3-(2-methylphenyl)butanoylamino]propanoic acid
CID 119177010
3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 122146451
3-[(3-amino-3-phenylpropanoyl)-cyclopropylamino]propanoic acid
CID 61161827
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125150239
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid (CID 122146320) is 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid is Cc1ccccc1C(C)CC(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid?
The InChIKey is FYGCBHUOMXMFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14-5-3-4-6-17(14)15(2)13-18(21)20(10-7-19(22)23)16-8-11-24-12-9-16/h3-6,15-16H,7-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid?
3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenyl)butanoyl-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).