2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid

C16H23NO4 — CID 116536584

IUPAC2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(CCNC(=O)C(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)13(15(19)20)14(18)17-10-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMWJUDTCDLOZOPO-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.10
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid

2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116536584) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116536584
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(CCNC(=O)C(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)13(15(19)20)14(18)17-10-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMWJUDTCDLOZOPO-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 18330162
2-(4-tert-butylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2960859
2-amino-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 43649353
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65264125
(2S)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-3-methylpentanamide
CID 22690831
2-[2-(4-methoxyphenyl)ethylamino]-2-methylpentanoic acid
CID 43619666
N-tert-butyl-N'-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964427
3-amino-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119673161

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid (CID 116536584) is 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid is COc1ccc(CCNC(=O)C(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is MWJUDTCDLOZOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)13(15(19)20)14(18)17-10-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).