3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid

C19H27NO4 — CID 119209982

IUPAC3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C2CCOCC2)cc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)15-6-4-13(5-7-15)16(12-17(21)22)20-18(23)14-8-10-24-11-9-14/h4-7,14,16H,8-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyITUWPGZTFJOKAE-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.04
Rot. Bonds5

About 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid

3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid (PubChem CID 119209982) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
PubChem CID119209982
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C2CCOCC2)cc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)15-6-4-13(5-7-15)16(12-17(21)22)20-18(23)14-8-10-24-11-9-14/h4-7,14,16H,8-12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyITUWPGZTFJOKAE-UHFFFAOYSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
CID 99645041
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
3-(4-chlorophenyl)-3-[[4-(2-hydroxypropan-2-yl)cyclohexanecarbonyl]amino]propanoic acid
CID 167769900
(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
CID 99816008
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412
3-(4-tert-butylphenyl)-3-[[2-(cyclopropylmethoxy)acetyl]amino]propanoic acid
CID 119209944
(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide
CID 95617394

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid (CID 119209982) is 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C2CCOCC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid?
The InChIKey is ITUWPGZTFJOKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)15-6-4-13(5-7-15)16(12-17(21)22)20-18(23)14-8-10-24-11-9-14/h4-7,14,16H,8-12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid?
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.04, 5 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-(oxane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 119209982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).