2-(3-phenylpropoxyamino)prop-2-enoic acid

C12H15NO3 — CID 56631637

IUPAC2-(3-phenylpropoxyamino)prop-2-enoic acid
SMILESC=C(NOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,13H,1,5,8-9H2,(H,14,15)
InChIKeySZXIGEJSSNAKHB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.74
Rot. Bonds7

About 2-(3-phenylpropoxyamino)prop-2-enoic acid

2-(3-phenylpropoxyamino)prop-2-enoic acid (PubChem CID 56631637) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3-phenylpropoxyamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-phenylpropoxyamino)prop-2-enoic acid
PubChem CID56631637
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(3-phenylpropoxyamino)prop-2-enoic acid
SMILESC=C(NOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,13H,1,5,8-9H2,(H,14,15)
InChIKeySZXIGEJSSNAKHB-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Phenyldehydroalanine
CID 5702627
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
Styryldehydroalanine
CID 6443639
2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
2-[3-[3-(Trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
3-Fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56993438
3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
2-[3-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
3-Fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
CID 57228540
2-[3-[3-(Trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
CID 57270717
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
CID 143149453

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropoxyamino)prop-2-enoic acid?
The IUPAC name of 2-(3-phenylpropoxyamino)prop-2-enoic acid (CID 56631637) is 2-(3-phenylpropoxyamino)prop-2-enoic acid.
What is the SMILES notation for 2-(3-phenylpropoxyamino)prop-2-enoic acid?
The canonical SMILES for 2-(3-phenylpropoxyamino)prop-2-enoic acid is C=C(NOCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-phenylpropoxyamino)prop-2-enoic acid?
The InChIKey is SZXIGEJSSNAKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,13H,1,5,8-9H2,(H,14,15).
What are the key properties of 2-(3-phenylpropoxyamino)prop-2-enoic acid?
2-(3-phenylpropoxyamino)prop-2-enoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropoxyamino)prop-2-enoic acid is sourced from PubChem (CID 56631637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).