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

C13H17NO3 — CID 56996115

IUPAC2-(3-phenylpropoxyamino)but-2-enoic acid
SMILESCC=C(NOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h2-5,7-8,14H,6,9-10H2,1H3,(H,15,16)
InChIKeyRMFCOCKZTVQXIV-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.13
Rot. Bonds7

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

2-(3-phenylpropoxyamino)but-2-enoic acid (PubChem CID 56996115) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(3-phenylpropoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name2-(3-phenylpropoxyamino)but-2-enoic acid
PubChem CID56996115
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(3-phenylpropoxyamino)but-2-enoic acid
SMILESCC=C(NOCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h2-5,7-8,14H,6,9-10H2,1H3,(H,15,16)
InChIKeyRMFCOCKZTVQXIV-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropoxyamino)but-2-enoic acid?
The IUPAC name of 2-(3-phenylpropoxyamino)but-2-enoic acid (CID 56996115) is 2-(3-phenylpropoxyamino)but-2-enoic acid.
What is the SMILES notation for 2-(3-phenylpropoxyamino)but-2-enoic acid?
The canonical SMILES for 2-(3-phenylpropoxyamino)but-2-enoic acid is CC=C(NOCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-phenylpropoxyamino)but-2-enoic acid?
The InChIKey is RMFCOCKZTVQXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-12(13(15)16)14-17-10-6-9-11-7-4-3-5-8-11/h2-5,7-8,14H,6,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(3-phenylpropoxyamino)but-2-enoic acid?
2-(3-phenylpropoxyamino)but-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropoxyamino)but-2-enoic acid is sourced from PubChem (CID 56996115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).