2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid

C16H22N2O3 — CID 79270854

IUPAC2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-5-10-18(11-14(19)20)15(21)17-13-9-7-6-8-12(13)16(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,17,21)(H,19,20)
InChIKeyCCAMPZLOIYLNOR-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.09
Rot. Bonds5

About 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79270854) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID79270854
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-5-10-18(11-14(19)20)15(21)17-13-9-7-6-8-12(13)16(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,17,21)(H,19,20)
InChIKeyCCAMPZLOIYLNOR-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.09
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-[prop-2-enyl(quinolin-8-ylcarbamoyl)amino]acetic acid
CID 79269945
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035
2-[(2-methyl-2-phenylpropanoyl)-prop-2-enylamino]acetic acid
CID 79265157
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 82819343
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[prop-2-enyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
CID 79276710
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 79270854) is 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is CCAMPZLOIYLNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-10-18(11-14(19)20)15(21)17-13-9-7-6-8-12(13)16(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79270854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).