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

C13H17NO4 — CID 18692796

IUPAC2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
SMILESCc1cccc(N(C(C)C(=O)O)C(C)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-11(7-8)14(9(2)12(15)16)10(3)13(17)18/h4-7,9-10H,1-3H3,(H,15,16)(H,17,18)
InChIKeyYROJZMTUVLJPBU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.75
Rot. Bonds5

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

2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid (PubChem CID 18692796) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid.

Molecular Properties

Compound Name2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
PubChem CID18692796
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
SMILESCc1cccc(N(C(C)C(=O)O)C(C)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-8-5-4-6-11(7-8)14(9(2)12(15)16)10(3)13(17)18/h4-7,9-10H,1-3H3,(H,15,16)(H,17,18)
InChIKeyYROJZMTUVLJPBU-UHFFFAOYSA-N
XLogP1.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497969
3-(N,3-dimethylanilino)butanoic acid
CID 82112997
2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
CID 62627691
2-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62626750
di(propan-2-yl)carbamic acid;1,3-xylene
CID 175568368
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
CID 59642236
3-(N-(2-methoxyacetyl)-3-methylanilino)-2-methylpropanoic acid
CID 82321836
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide;ethane
CID 143136668
1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate
CID 23342619
2-[[ethyl-(3-methylphenyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61208845

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid?
The IUPAC name of 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid (CID 18692796) is 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid.
What is the SMILES notation for 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid?
The canonical SMILES for 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid is Cc1cccc(N(C(C)C(=O)O)C(C)C(=O)O)c1.
What is the InChIKey of 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid?
The InChIKey is YROJZMTUVLJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-4-6-11(7-8)14(9(2)12(15)16)10(3)13(17)18/h4-7,9-10H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid?
2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid is sourced from PubChem (CID 18692796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).