3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid

C16H21NO5 — CID 119249472

IUPAC3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESC=CCOc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-5-8-22-12-7-6-11(9-13(12)21-4)14(18)17-10-16(2,3)15(19)20/h5-7,9H,1,8,10H2,2-4H3,(H,17,18)(H,19,20)
InChIKeyDIXUYRXMDSLXBH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.10
Rot. Bonds8

About 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119249472) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119249472
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESC=CCOc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-5-8-22-12-7-6-11(9-13(12)21-4)14(18)17-10-16(2,3)15(19)20/h5-7,9H,1,8,10H2,2-4H3,(H,17,18)(H,19,20)
InChIKeyDIXUYRXMDSLXBH-UHFFFAOYSA-N
XLogP2.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249605
2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 81367554
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid
CID 119203920
3-methoxy-N-(3-phenylpropyl)-4-prop-2-enoxybenzamide
CID 27647355
methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate
CID 46516482
3-methoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-prop-2-enoxybenzamide
CID 55575895
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 119998178
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 119998177
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24551293
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
3-[(3,4-dimethoxybenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701119

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid (CID 119249472) is 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid is C=CCOc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is DIXUYRXMDSLXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-8-22-12-7-6-11(9-13(12)21-4)14(18)17-10-16(2,3)15(19)20/h5-7,9H,1,8,10H2,2-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).