4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid

C15H19NO4 — CID 43360054

IUPAC4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
SMILESC=CCOc1ccccc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H19NO4/c1-3-11-20-13-8-5-4-7-12(13)15(19)16(2)10-6-9-14(17)18/h3-5,7-8H,1,6,9-11H2,2H3,(H,17,18)
InChIKeyTWZYTWWOAFMFJN-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.19
Rot. Bonds8

About 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid

4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid (PubChem CID 43360054) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
PubChem CID43360054
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
SMILESC=CCOc1ccccc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H19NO4/c1-3-11-20-13-8-5-4-7-12(13)15(19)16(2)10-6-9-14(17)18/h3-5,7-8H,1,6,9-11H2,2H3,(H,17,18)
InChIKeyTWZYTWWOAFMFJN-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.19
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-methoxy-N-methyl-2-prop-2-enoxybenzamide
CID 60735297
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
CID 122001720
5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid
CID 82845336
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174
3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
CID 62825771
2-prop-2-enoxybenzenecarboperoxoic acid
CID 88627610
4-[[2-(2-ethoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43092346
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid (CID 43360054) is 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid is C=CCOc1ccccc1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid?
The InChIKey is TWZYTWWOAFMFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-11-20-13-8-5-4-7-12(13)15(19)16(2)10-6-9-14(17)18/h3-5,7-8H,1,6,9-11H2,2H3,(H,17,18).
What are the key properties of 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid?
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 43360054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).