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

C17H23NO5 — CID 119203920

IUPAC4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid
SMILESC=CCOc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1OC
InChIInChI=1S/C17H23NO5/c1-5-10-23-13-7-6-12(11-14(13)22-4)16(21)18-17(2,3)9-8-15(19)20/h5-7,11H,1,8-10H2,2-4H3,(H,18,21)(H,19,20)
InChIKeyIYDDRNNPFRVXBZ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.63
Rot. Bonds9

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

4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid (PubChem CID 119203920) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid
PubChem CID119203920
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid
SMILESC=CCOc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1OC
InChIInChI=1S/C17H23NO5/c1-5-10-23-13-7-6-12(11-14(13)22-4)16(21)18-17(2,3)9-8-15(19)20/h5-7,11H,1,8-10H2,2-4H3,(H,18,21)(H,19,20)
InChIKeyIYDDRNNPFRVXBZ-UHFFFAOYSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.63
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

4-[(3-hydroxy-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 79725836
3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
4-[(2,6-dimethoxybenzoyl)amino]-4-methylpentanoic acid
CID 62041534
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
3-methoxy-N-(1-methoxypropan-2-yl)-4-prop-2-enoxybenzamide
CID 18161158
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
methyl 2-[[4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]benzoyl]amino]acetate
CID 46516482
3-methoxy-N-(3-phenylpropyl)-4-prop-2-enoxybenzamide
CID 27647355
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126323493

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid (CID 119203920) is 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid is C=CCOc1ccc(C(=O)NC(C)(C)CCC(=O)O)cc1OC.
What is the InChIKey of 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is IYDDRNNPFRVXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-10-23-13-7-6-12(11-14(13)22-4)16(21)18-17(2,3)9-8-15(19)20/h5-7,11H,1,8-10H2,2-4H3,(H,18,21)(H,19,20).
What are the key properties of 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid?
4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119203920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).