2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid

C13H16N2O3 — CID 79265429

IUPAC2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1cc(C)ccc1C(N)=O
InChIInChI=1S/C13H16N2O3/c1-3-6-15(8-12(16)17)11-7-9(2)4-5-10(11)13(14)18/h3-5,7H,1,6,8H2,2H3,(H2,14,18)(H,16,17)
InChIKeyVYLVGFKVGVRNEI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.17
Rot. Bonds6

About 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid

2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid (PubChem CID 79265429) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid
PubChem CID79265429
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1cc(C)ccc1C(N)=O
InChIInChI=1S/C13H16N2O3/c1-3-6-15(8-12(16)17)11-7-9(2)4-5-10(11)13(14)18/h3-5,7H,1,6,8H2,2H3,(H2,14,18)(H,16,17)
InChIKeyVYLVGFKVGVRNEI-UHFFFAOYSA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.17
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

2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid
CID 79263379
2-[(3-carbamoyl-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79263862
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264768
4-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,2-diamine
CID 56831517
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
CID 79263866
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)-prop-2-enylamino]acetic acid
CID 81060333
2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
CID 107285592
2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid
CID 79284956

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid?
The IUPAC name of 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid (CID 79265429) is 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid.
What is the SMILES notation for 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid?
The canonical SMILES for 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid is C=CCN(CC(=O)O)c1cc(C)ccc1C(N)=O.
What is the InChIKey of 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid?
The InChIKey is VYLVGFKVGVRNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-6-15(8-12(16)17)11-7-9(2)4-5-10(11)13(14)18/h3-5,7H,1,6,8H2,2H3,(H2,14,18)(H,16,17).
What are the key properties of 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid?
2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid has a molecular weight of 248.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid is sourced from PubChem (CID 79265429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).