2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid

C15H19NO4 — CID 81367554

IUPAC2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
SMILESC=CCOc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-4-9-20-12-7-5-11(6-8-12)13(17)16-10-15(2,3)14(18)19/h4-8H,1,9-10H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyPUAXEJARVUMDEC-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.09
Rot. Bonds7

About 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid

2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid (PubChem CID 81367554) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
PubChem CID81367554
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
SMILESC=CCOc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO4/c1-4-9-20-12-7-5-11(6-8-12)13(17)16-10-15(2,3)14(18)19/h4-8H,1,9-10H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyPUAXEJARVUMDEC-UHFFFAOYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
N-[2-ethyl-2-(hydroxymethyl)butyl]-4-prop-2-enoxybenzamide
CID 103843312
3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368177
N-[(2S)-2-hydroxypropyl]-4-prop-2-enoxybenzamide
CID 83030992
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
2-methoxy-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 106107483
N-[(E)-pent-3-enyl]-4-prop-2-enoxybenzamide
CID 115627677
(2R)-2-[(4-prop-2-enoxybenzoyl)amino]propanoic acid
CID 54990441
N'-[2-(4-tert-butylphenoxy)acetyl]-4-prop-2-enoxybenzohydrazide
CID 4945083
N-ethoxy-4-prop-2-enoxybenzamide
CID 60735511
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
N-(3-hydroxy-4-methylpentyl)-4-prop-2-enoxybenzamide
CID 111461166

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid (CID 81367554) is 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid is C=CCOc1ccc(C(=O)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
The InChIKey is PUAXEJARVUMDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-9-20-12-7-5-11(6-8-12)13(17)16-10-15(2,3)14(18)19/h4-8H,1,9-10H2,2-3H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid?
2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-prop-2-enoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 81367554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).