3-(N-formyl-4-propan-2-ylanilino)propanoic acid

C13H17NO3 — CID 20848643

IUPAC3-(N-formyl-4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N(C=O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-10(2)11-3-5-12(6-4-11)14(9-15)8-7-13(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyBYAPGSVVPCTHJM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.25
Rot. Bonds6

About 3-(N-formyl-4-propan-2-ylanilino)propanoic acid

3-(N-formyl-4-propan-2-ylanilino)propanoic acid (PubChem CID 20848643) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(N-formyl-4-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-formyl-4-propan-2-ylanilino)propanoic acid
PubChem CID20848643
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(N-formyl-4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N(C=O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-10(2)11-3-5-12(6-4-11)14(9-15)8-7-13(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyBYAPGSVVPCTHJM-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119191219
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
6-(N-formyl-3,4-dimethylanilino)hexanoic acid
CID 20848198
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
3-[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61184948

Frequently Asked Questions

What is the IUPAC name of 3-(N-formyl-4-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(N-formyl-4-propan-2-ylanilino)propanoic acid (CID 20848643) is 3-(N-formyl-4-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(N-formyl-4-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(N-formyl-4-propan-2-ylanilino)propanoic acid is CC(C)c1ccc(N(C=O)CCC(=O)O)cc1.
What is the InChIKey of 3-(N-formyl-4-propan-2-ylanilino)propanoic acid?
The InChIKey is BYAPGSVVPCTHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(2)11-3-5-12(6-4-11)14(9-15)8-7-13(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(N-formyl-4-propan-2-ylanilino)propanoic acid?
3-(N-formyl-4-propan-2-ylanilino)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-formyl-4-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 20848643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).