3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H16N2O4 — CID 76928627

IUPAC3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc(C=CC(=O)O)cc1)C(N)=O
InChIInChI=1S/C14H16N2O4/c1-14(2,13(15)20)16-12(19)10-6-3-9(4-7-10)5-8-11(17)18/h3-8H,1-2H3,(H2,15,20)(H,16,19)(H,17,18)
InChIKeyAOYFHTHQKRICBC-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.78
Rot. Bonds5

About 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76928627) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76928627
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc(C=CC(=O)O)cc1)C(N)=O
InChIInChI=1S/C14H16N2O4/c1-14(2,13(15)20)16-12(19)10-6-3-9(4-7-10)5-8-11(17)18/h3-8H,1-2H3,(H2,15,20)(H,16,19)(H,17,18)
InChIKeyAOYFHTHQKRICBC-UHFFFAOYSA-N
XLogP0.78
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-bromobenzamide
CID 55137937
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
N-tert-butyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 72568780
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
CID 175600586
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77013119
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76928627) is 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CC(C)(NC(=O)c1ccc(C=CC(=O)O)cc1)C(N)=O.
What is the InChIKey of 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is AOYFHTHQKRICBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2,13(15)20)16-12(19)10-6-3-9(4-7-10)5-8-11(17)18/h3-8H,1-2H3,(H2,15,20)(H,16,19)(H,17,18).
What are the key properties of 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76928627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).