3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid

C13H14N2O4 — CID 82318439

IUPAC3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(CC#N)CCC(=O)O
InChIInChI=1S/C13H14N2O4/c1-9-2-3-10(13(18)19)8-11(9)15(7-5-14)6-4-12(16)17/h2-3,8H,4,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyIZILDVYXNGSAFI-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.50
Rot. Bonds6

About 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid

3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid (PubChem CID 82318439) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
PubChem CID82318439
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(CC#N)CCC(=O)O
InChIInChI=1S/C13H14N2O4/c1-9-2-3-10(13(18)19)8-11(9)15(7-5-14)6-4-12(16)17/h2-3,8H,4,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyIZILDVYXNGSAFI-UHFFFAOYSA-N
XLogP1.50
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 82318461
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
3-[N-(cyanomethyl)-2,5-dimethoxyanilino]propanoic acid
CID 82318414
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine
CID 3053406
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid (CID 82318439) is 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N(CC#N)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid?
The InChIKey is IZILDVYXNGSAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9-2-3-10(13(18)19)8-11(9)15(7-5-14)6-4-12(16)17/h2-3,8H,4,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid?
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 82318439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).