3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid

C22H30N2O4 — CID 120520525

IUPAC3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid
SMILESCc1noc(C)c1C(C)CC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O4/c1-13(21-14(2)24-28-15(21)3)11-19(25)23-18(12-20(26)27)16-7-9-17(10-8-16)22(4,5)6/h7-10,13,18H,11-12H2,1-6H3,(H,23,25)(H,26,27)
InChIKeyPTIUELHTRVONCC-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.41
Rot. Bonds7

About 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid

3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid (PubChem CID 120520525) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid
PubChem CID120520525
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid
SMILESCc1noc(C)c1C(C)CC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O4/c1-13(21-14(2)24-28-15(21)3)11-19(25)23-18(12-20(26)27)16-7-9-17(10-8-16)22(4,5)6/h7-10,13,18H,11-12H2,1-6H3,(H,23,25)(H,26,27)
InChIKeyPTIUELHTRVONCC-UHFFFAOYSA-N
XLogP4.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)butanamide
CID 110000893
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-hydroxy-2,3-dimethylbutyl)butanamide
CID 109379753
3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119210010
N-[1-(4-tert-butylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 17218074
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466
2-[[2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]phenyl]acetyl]amino]acetic acid
CID 120523489
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-ethyl-2-hydroxybutyl)butanamide
CID 109379728
3-(4-tert-butylphenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119209956
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-hydroxypropyl)butanamide
CID 109378471
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
CID 119209901
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid (CID 120520525) is 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid is Cc1noc(C)c1C(C)CC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid?
The InChIKey is PTIUELHTRVONCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-13(21-14(2)24-28-15(21)3)11-19(25)23-18(12-20(26)27)16-7-9-17(10-8-16)22(4,5)6/h7-10,13,18H,11-12H2,1-6H3,(H,23,25)(H,26,27).
What are the key properties of 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid?
3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid has a molecular weight of 386.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 120520525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).