3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid

C15H21NO3 — CID 82101755

IUPAC3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CNCCC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)12-6-4-11(5-7-12)13(17)10-16-9-8-14(18)19/h4-7,16H,8-10H2,1-3H3,(H,18,19)
InChIKeyRHEZIVHSUCVNSZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds6

About 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid

3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid (PubChem CID 82101755) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid
PubChem CID82101755
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CNCCC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)12-6-4-11(5-7-12)13(17)10-16-9-8-14(18)19/h4-7,16H,8-10H2,1-3H3,(H,18,19)
InChIKeyRHEZIVHSUCVNSZ-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
CID 82101426
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
4-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357141
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101747
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
2-[[3-(4-tert-butylphenyl)-3-phenylpropyl]amino]acetic acid
CID 21019854
2-(butan-2-ylamino)-1-(4-tert-butylphenyl)ethanone
CID 82101728
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
3-(carboxymethylamino)propanoic acid;ethane
CID 143762125

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid (CID 82101755) is 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid is CC(C)(C)c1ccc(C(=O)CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is RHEZIVHSUCVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)12-6-4-11(5-7-12)13(17)10-16-9-8-14(18)19/h4-7,16H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid?
3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82101755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).