3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid

C19H28N2O5 — CID 122007367

IUPAC3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(C)CCC(=O)O)C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C19H28N2O5/c1-14(20-19(24)21(2)11-8-17(22)23)18(15-6-4-3-5-7-15)26-16-9-12-25-13-10-16/h3-7,14,16,18H,8-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyIRHBPYIHLZPHRT-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.43
Rot. Bonds8

About 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid

3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid (PubChem CID 122007367) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid
PubChem CID122007367
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(C)CCC(=O)O)C(OC1CCOCC1)c1ccccc1
InChIInChI=1S/C19H28N2O5/c1-14(20-19(24)21(2)11-8-17(22)23)18(15-6-4-3-5-7-15)26-16-9-12-25-13-10-16/h3-7,14,16,18H,8-13H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyIRHBPYIHLZPHRT-UHFFFAOYSA-N
XLogP2.43
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid (CID 122007367) is 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid is CC(NC(=O)N(C)CCC(=O)O)C(OC1CCOCC1)c1ccccc1.
What is the InChIKey of 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid?
The InChIKey is IRHBPYIHLZPHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-14(20-19(24)21(2)11-8-17(22)23)18(15-6-4-3-5-7-15)26-16-9-12-25-13-10-16/h3-7,14,16,18H,8-13H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid?
3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122007367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).