2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid

C17H25NO3 — CID 63689105

IUPAC2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-5-10-18(12-19)17(4,16(20)21)15-8-6-14(7-9-15)11-13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyVUFRRTBNVAYDAA-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.05
Rot. Bonds8

About 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid

2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 63689105) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID63689105
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-5-10-18(12-19)17(4,16(20)21)15-8-6-14(7-9-15)11-13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyVUFRRTBNVAYDAA-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.05
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-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689460
2-[ethyl(formyl)amino]-2-(4-ethylphenyl)propanoic acid
CID 55232403
2-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 55232605
2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689107
2-(4-ethylphenyl)-2-[formyl(propan-2-yl)amino]propanoic acid
CID 63705343
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 113235750
4-(diethylamino)-2-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 130237704
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
acetic acid;ethyl 2-(diethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175096043
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 63689105) is 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid is CCCN(C=O)C(C)(C(=O)O)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is VUFRRTBNVAYDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-10-18(12-19)17(4,16(20)21)15-8-6-14(7-9-15)11-13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid?
2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 63689105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).