3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid

C16H21NO4 — CID 62825771

IUPAC3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
SMILESC=CCOc1ccccc1C(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-10-21-14-9-7-6-8-13(14)15(18)17(5-2)11-12(3)16(19)20/h4,6-9,12H,1,5,10-11H2,2-3H3,(H,19,20)
InChIKeyLLPHHYGJKAOLHY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.43
Rot. Bonds8

About 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid

3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid (PubChem CID 62825771) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
PubChem CID62825771
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
SMILESC=CCOc1ccccc1C(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-10-21-14-9-7-6-8-13(14)15(18)17(5-2)11-12(3)16(19)20/h4,6-9,12H,1,5,10-11H2,2-3H3,(H,19,20)
InChIKeyLLPHHYGJKAOLHY-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-prop-2-enoxybenzamide
CID 112817432
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-[(4-amino-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107207825
N-methoxy-N-methyl-2-prop-2-enoxybenzamide
CID 60735297
3-[2-hydroxypropyl-(2-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 82324930
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
CID 119033249
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
(2S)-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564143
3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62827749
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid (CID 62825771) is 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid is C=CCOc1ccccc1C(=O)N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is LLPHHYGJKAOLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-10-21-14-9-7-6-8-13(14)15(18)17(5-2)11-12(3)16(19)20/h4,6-9,12H,1,5,10-11H2,2-3H3,(H,19,20).
What are the key properties of 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid?
3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62825771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).