3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid

C14H19NO4 — CID 19706421

IUPAC3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
SMILESCc1ccc(C)c(N(CCC(=O)O)CCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-10-3-4-11(2)12(9-10)15(7-5-13(16)17)8-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySXGNCFLMEBNXQS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.06
Rot. Bonds7

About 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid

3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid (PubChem CID 19706421) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
PubChem CID19706421
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
SMILESCc1ccc(C)c(N(CCC(=O)O)CCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-10-3-4-11(2)12(9-10)15(7-5-13(16)17)8-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySXGNCFLMEBNXQS-UHFFFAOYSA-N
XLogP2.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
2,5-dimethyl-N,N-dipropylaniline
CID 13113808
3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid
CID 82321395
3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid
CID 117013459
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid (CID 19706421) is 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid is Cc1ccc(C)c(N(CCC(=O)O)CCC(=O)O)c1.
What is the InChIKey of 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid?
The InChIKey is SXGNCFLMEBNXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-3-4-11(2)12(9-10)15(7-5-13(16)17)8-6-14(18)19/h3-4,9H,5-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid?
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid is sourced from PubChem (CID 19706421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).