3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid

C15H22N2O4 — CID 61183120

IUPAC3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
SMILESCOCC(C)NC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C15H22N2O4/c1-11-6-4-5-7-13(11)17(9-8-14(18)19)15(20)16-12(2)10-21-3/h4-7,12H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyAAVQUHKLDJXCFI-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.02
Rot. Bonds7

About 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid

3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid (PubChem CID 61183120) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
PubChem CID61183120
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
SMILESCOCC(C)NC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C15H22N2O4/c1-11-6-4-5-7-13(11)17(9-8-14(18)19)15(20)16-12(2)10-21-3/h4-7,12H,8-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyAAVQUHKLDJXCFI-UHFFFAOYSA-N
XLogP2.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid (CID 61183120) is 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid is COCC(C)NC(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid?
The InChIKey is AAVQUHKLDJXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-6-4-5-7-13(11)17(9-8-14(18)19)15(20)16-12(2)10-21-3/h4-7,12H,8-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid?
3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid is sourced from PubChem (CID 61183120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).