3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid

C14H16N2O4 — CID 82327942

IUPAC3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CC(=O)O)Cc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-10(14(19)20)7-16(9-13(17)18)8-12-5-3-2-4-11(12)6-15/h2-5,10H,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyVQSJTEYOILGLHA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.17
Rot. Bonds7

About 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid

3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 82327942) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID82327942
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CC(=O)O)Cc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H16N2O4/c1-10(14(19)20)7-16(9-13(17)18)8-12-5-3-2-4-11(12)6-15/h2-5,10H,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyVQSJTEYOILGLHA-UHFFFAOYSA-N
XLogP1.17
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
2-[(2-cyanophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656617
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
2-[(2-cyanophenyl)methyl-propan-2-ylamino]acetamide
CID 8559770
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
CID 82327928
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid (CID 82327942) is 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid is CC(CN(CC(=O)O)Cc1ccccc1C#N)C(=O)O.
What is the InChIKey of 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is VQSJTEYOILGLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(14(19)20)7-16(9-13(17)18)8-12-5-3-2-4-11(12)6-15/h2-5,10H,7-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid?
3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).