2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid

C18H25NO4 — CID 122111437

IUPAC2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid
SMILESCC(C)C(=O)c1ccc(C(C)C(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-11(2)16(20)15-8-6-14(7-9-15)13(4)17(21)19(5)10-12(3)18(22)23/h6-9,11-13H,10H2,1-5H3,(H,22,23)
InChIKeyOCUANVPJGJSZNK-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.81
Rot. Bonds7

About 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid

2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid (PubChem CID 122111437) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid
PubChem CID122111437
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid
SMILESCC(C)C(=O)c1ccc(C(C)C(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-11(2)16(20)15-8-6-14(7-9-15)13(4)17(21)19(5)10-12(3)18(22)23/h6-9,11-13H,10H2,1-5H3,(H,22,23)
InChIKeyOCUANVPJGJSZNK-UHFFFAOYSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(2-methoxy-2-phenylacetyl)-methylamino]-2-methylpropanoic acid
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2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
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2-methyl-3-[methyl-[2-(3-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
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(2S)-N-methyl-N-phenacyl-2-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid (CID 122111437) is 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid is CC(C)C(=O)c1ccc(C(C)C(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid?
The InChIKey is OCUANVPJGJSZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-11(2)16(20)15-8-6-14(7-9-15)13(4)17(21)19(5)10-12(3)18(22)23/h6-9,11-13H,10H2,1-5H3,(H,22,23).
What are the key properties of 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-[4-(2-methylpropanoyl)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 122111437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).