2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid

C14H20N2O3 — CID 80554677

IUPAC2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
SMILESCNCCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,13(18)19)10-4-6-11(7-5-10)16-12(17)8-9-15-3/h4-7,15H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQPIMPCCLVWEWIT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.60
Rot. Bonds6

About 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid

2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid (PubChem CID 80554677) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
PubChem CID80554677
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
SMILESCNCCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,13(18)19)10-4-6-11(7-5-10)16-12(17)8-9-15-3/h4-7,15H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQPIMPCCLVWEWIT-UHFFFAOYSA-N
XLogP1.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
CID 80554792
2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 119254104
3-(methylamino)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 98784394
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
2-[4-[(2-ethoxyacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554890
2-[4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253886
2-methyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]propanoic acid
CID 119253975
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 167894479
2-[4-[[ethyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80554758
2-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-methylpropanoic acid
CID 104903758
2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
CID 120688065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid (CID 80554677) is 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid is CNCCC(=O)Nc1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid?
The InChIKey is QPIMPCCLVWEWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,13(18)19)10-4-6-11(7-5-10)16-12(17)8-9-15-3/h4-7,15H,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid?
2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 80554677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).