2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid

C13H13NO5 — CID 21492263

IUPAC2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)Nc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H13NO5/c1-7(12(16)17)9-3-5-10(6-4-9)14-11(15)8(2)13(18)19/h3-7H,2H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDYNJJDLABCYJGS-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.45
Rot. Bonds5

About 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid

2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid (PubChem CID 21492263) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid
PubChem CID21492263
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)Nc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H13NO5/c1-7(12(16)17)9-3-5-10(6-4-9)14-11(15)8(2)13(18)19/h3-7H,2H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDYNJJDLABCYJGS-UHFFFAOYSA-N
XLogP1.45
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 601009
2-[4-(carbamothioylamino)phenyl]propanoic acid
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2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
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(2R)-2-[4-(sulfamoylamino)phenyl]propanoic acid
CID 10214581
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
CID 19784782
methane;(2R)-2-phenylpropanoic acid
CID 162174165
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CID 139796091
Ibuprofen (sodium)
CID 45052535

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid (CID 21492263) is 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid is C=C(C(=O)O)C(=O)Nc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid?
The InChIKey is DYNJJDLABCYJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7(12(16)17)9-3-5-10(6-4-9)14-11(15)8(2)13(18)19/h3-7H,2H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid?
2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-carboxyethyl)phenyl]carbamoyl]prop-2-enoic acid is sourced from PubChem (CID 21492263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).