3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid

C15H20N2O4 — CID 122001720

IUPAC3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
SMILESC=CCOc1ccccc1CNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H20N2O4/c1-3-10-21-13-7-5-4-6-12(13)11-16-15(20)17(2)9-8-14(18)19/h3-7H,1,8-11H2,2H3,(H,16,20)(H,18,19)
InChIKeyBSFVQKSZMFXVKY-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.87
Rot. Bonds8

About 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid

3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid (PubChem CID 122001720) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
PubChem CID122001720
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
SMILESC=CCOc1ccccc1CNC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H20N2O4/c1-3-10-21-13-7-5-4-6-12(13)11-16-15(20)17(2)9-8-14(18)19/h3-7H,1,8-11H2,2H3,(H,16,20)(H,18,19)
InChIKeyBSFVQKSZMFXVKY-UHFFFAOYSA-N
XLogP1.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.87
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

N,N-dimethyl-3-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54935293
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 43360054
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122006121
3-[(2-ethoxyphenyl)methyl]-1-(3-methoxypropyl)-1-methylurea
CID 86850576
1-(2-hydroxyethyl)-3-[(2-prop-2-enoxyphenyl)methyl]urea
CID 111116921
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
2-[(2-prop-2-enoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119184878
2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111556157
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid (CID 122001720) is 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid is C=CCOc1ccccc1CNC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid?
The InChIKey is BSFVQKSZMFXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-10-21-13-7-5-4-6-12(13)11-16-15(20)17(2)9-8-14(18)19/h3-7H,1,8-11H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid?
3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122001720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).