3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid

C14H16INO3 — CID 154409131

IUPAC3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(Cc1ccccc1I)C(=O)O
InChIInChI=1S/C14H16INO3/c1-2-3-8-13(17)16-12(14(18)19)9-10-6-4-5-7-11(10)15/h2,4-7,12H,1,3,8-9H2,(H,16,17)(H,18,19)
InChIKeyZANCDFAVBZFANY-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.37
Rot. Bonds7

About 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid

3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid (PubChem CID 154409131) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid
PubChem CID154409131
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Name3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(Cc1ccccc1I)C(=O)O
InChIInChI=1S/C14H16INO3/c1-2-3-8-13(17)16-12(14(18)19)9-10-6-4-5-7-11(10)15/h2,4-7,12H,1,3,8-9H2,(H,16,17)(H,18,19)
InChIKeyZANCDFAVBZFANY-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
CID 146471456
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 120516070
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926
(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 68734772

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid?
The IUPAC name of 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid (CID 154409131) is 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid.
What is the SMILES notation for 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid?
The canonical SMILES for 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid is C=CCCC(=O)NC(Cc1ccccc1I)C(=O)O.
What is the InChIKey of 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid?
The InChIKey is ZANCDFAVBZFANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3/c1-2-3-8-13(17)16-12(14(18)19)9-10-6-4-5-7-11(10)15/h2,4-7,12H,1,3,8-9H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid?
3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid has a molecular weight of 373.19 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid is sourced from PubChem (CID 154409131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).