2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid

C15H20N2O3 — CID 79285251

IUPAC2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1ccccc1CC
InChIInChI=1S/C15H20N2O3/c1-3-9-17(11-14(18)19)15(20)16-10-13-8-6-5-7-12(13)4-2/h3,5-8H,1,4,9-11H2,2H3,(H,16,20)(H,18,19)
InChIKeyYKGROQHUFUJONS-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.03
Rot. Bonds7

About 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid

2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79285251) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID79285251
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1ccccc1CC
InChIInChI=1S/C15H20N2O3/c1-3-9-17(11-14(18)19)15(20)16-10-13-8-6-5-7-12(13)4-2/h3,5-8H,1,4,9-11H2,2H3,(H,16,20)(H,18,19)
InChIKeyYKGROQHUFUJONS-UHFFFAOYSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyphenyl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106262023
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
3-[ethyl-[(2-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 64694336
2-[ethyl-[(2-methylphenyl)methylcarbamoyl]amino]acetic acid
CID 61205004
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79270854
2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285630
2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 103293157
2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
CID 63644952
2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid
CID 79264345
1-ethyl-3-[(2-ethylphenyl)methyl]-1-(2-hydroxyethyl)urea
CID 111455825

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid (CID 79285251) is 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCc1ccccc1CC.
What is the InChIKey of 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is YKGROQHUFUJONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-9-17(11-14(18)19)15(20)16-10-13-8-6-5-7-12(13)4-2/h3,5-8H,1,4,9-11H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).