5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid

C17H21NO4 — CID 167539160

IUPAC5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
SMILESCCCC(=O)CCC(NC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C17H21NO4/c1-2-6-14(19)10-11-15(17(21)22)18-16(20)12-9-13-7-4-3-5-8-13/h3-5,7-9,12,15H,2,6,10-11H2,1H3,(H,18,20)(H,21,22)/b12-9+
InChIKeyAYDTVEQYSBCYLE-FMIVXFBMSA-N
MW303.36 g/mol
LogP2.42
Rot. Bonds9

About 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid

5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid (PubChem CID 167539160) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid.

Molecular Properties

Compound Name5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
PubChem CID167539160
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
SMILESCCCC(=O)CCC(NC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C17H21NO4/c1-2-6-14(19)10-11-15(17(21)22)18-16(20)12-9-13-7-4-3-5-8-13/h3-5,7-9,12,15H,2,6,10-11H2,1H3,(H,18,20)(H,21,22)/b12-9+
InChIKeyAYDTVEQYSBCYLE-FMIVXFBMSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
CID 166919857
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid?
The IUPAC name of 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid (CID 167539160) is 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid.
What is the SMILES notation for 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid?
The canonical SMILES for 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid is CCCC(=O)CCC(NC(=O)/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid?
The InChIKey is AYDTVEQYSBCYLE-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-6-14(19)10-11-15(17(21)22)18-16(20)12-9-13-7-4-3-5-8-13/h3-5,7-9,12,15H,2,6,10-11H2,1H3,(H,18,20)(H,21,22)/b12-9+.
What are the key properties of 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid?
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid is sourced from PubChem (CID 167539160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).