2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid

C14H19NO3 — CID 63689799

IUPAC2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(C)(C(=O)O)N(C=O)C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-10(2)15(9-16)14(4,13(17)18)12-7-5-11(3)6-8-12/h5-10H,1-4H3,(H,17,18)
InChIKeyJPLCIKCVFKCJGR-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds5

About 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid

2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid (PubChem CID 63689799) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid
PubChem CID63689799
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(C)(C(=O)O)N(C=O)C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-10(2)15(9-16)14(4,13(17)18)12-7-5-11(3)6-8-12/h5-10H,1-4H3,(H,17,18)
InChIKeyJPLCIKCVFKCJGR-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-2-[formyl(methyl)amino]propanoic acid
CID 55231810
2-[formyl(propan-2-yl)amino]-2-(1,3-thiazol-2-yl)propanoic acid
CID 64990809
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid
CID 114994570
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid
CID 63705338
2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid
CID 55233393
2-[ethyl(formyl)amino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 63688316
2-[acetyl(propan-2-yl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63703243
2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 63689105
2-[ethyl(formyl)amino]-2-(4-ethylphenyl)propanoic acid
CID 55232403
2-(3-methylbutan-2-ylamino)-2-(4-methylphenyl)propanoic acid
CID 114992666

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid (CID 63689799) is 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid is Cc1ccc(C(C)(C(=O)O)N(C=O)C(C)C)cc1.
What is the InChIKey of 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid?
The InChIKey is JPLCIKCVFKCJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)15(9-16)14(4,13(17)18)12-7-5-11(3)6-8-12/h5-10H,1-4H3,(H,17,18).
What are the key properties of 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid?
2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 63689799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).