3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid

C19H29NO4 — CID 119209901

IUPAC3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
SMILESCOCCCCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO4/c1-19(2,3)15-10-8-14(9-11-15)16(13-18(22)23)20-17(21)7-5-6-12-24-4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyLKKZRIRDOXRJOS-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.43
Rot. Bonds9

About 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid

3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid (PubChem CID 119209901) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
PubChem CID119209901
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
SMILESCOCCCCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO4/c1-19(2,3)15-10-8-14(9-11-15)16(13-18(22)23)20-17(21)7-5-6-12-24-4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyLKKZRIRDOXRJOS-UHFFFAOYSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.43
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

(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methoxypentanamide
CID 110001835
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119210010
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7045026
3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3992171
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
CID 160625754
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466
3-(4-tert-butylphenyl)-3-[[2-(cyclopropylmethoxy)acetyl]amino]propanoic acid
CID 119209944
3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 120613671
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
3-(4-tert-butylphenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119209956

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid (CID 119209901) is 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid is COCCCCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid?
The InChIKey is LKKZRIRDOXRJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-19(2,3)15-10-8-14(9-11-15)16(13-18(22)23)20-17(21)7-5-6-12-24-4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid?
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid has a molecular weight of 335.44 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid is sourced from PubChem (CID 119209901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).