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

C19H27NO4 — CID 124692265

IUPAC3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccccc1[C@H](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)/t15-/m1/s1
InChIKeyFYGCBHUOMXMFKN-OAHLLOKOSA-N
MW333.43 g/mol
LogP2.97
Rot. Bonds7

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

3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 124692265) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID124692265
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid
SMILESCc1ccccc1[C@H](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)/t15-/m1/s1
InChIKeyFYGCBHUOMXMFKN-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid (CID 124692265) is 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid is Cc1ccccc1[C@H](C)CC(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is FYGCBHUOMXMFKN-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of 3-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(3R)-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-[[(3R)-3-(2-methylphenyl)butanoyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 124692265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).