2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid

C11H20N2O4 — CID 79275399

IUPAC2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCCCOC
InChIInChI=1S/C11H20N2O4/c1-3-7-13(9-10(14)15)11(16)12-6-4-5-8-17-2/h3H,1,4-9H2,2H3,(H,12,16)(H,14,15)
InChIKeySCUHAGIFXCKVPE-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.70
Rot. Bonds9

About 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid

2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid (PubChem CID 79275399) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid
PubChem CID79275399
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCCCOC
InChIInChI=1S/C11H20N2O4/c1-3-7-13(9-10(14)15)11(16)12-6-4-5-8-17-2/h3H,1,4-9H2,2H3,(H,12,16)(H,14,15)
InChIKeySCUHAGIFXCKVPE-UHFFFAOYSA-N
XLogP0.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-(4-methoxybutylcarbamoyl)amino]acetic acid
CID 107438506
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173
2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277072
2-[2-(2-methoxyphenyl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106262023
2-[2-methoxyethyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
CID 79272017
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
2-[2-(dimethylcarbamoylamino)ethylcarbamoyl-(2-methoxyethyl)amino]acetic acid
CID 83113976
3-ethyl-1-(2-methoxyethyl)-1-prop-2-enylurea
CID 103338592
2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 115408164
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid
CID 114538589
2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276797
3-[acetyl(prop-2-enyl)amino]-N-(3-methoxypropyl)propanamide
CID 113115524

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid (CID 79275399) is 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)C(=O)NCCCCOC.
What is the InChIKey of 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid?
The InChIKey is SCUHAGIFXCKVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-3-7-13(9-10(14)15)11(16)12-6-4-5-8-17-2/h3H,1,4-9H2,2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid?
2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid has a molecular weight of 244.29 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 79275399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).