2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid

C15H18INO5 — CID 177221402

IUPAC2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid
SMILESC[C@H](NC(=O)CCCc1ccc(I)cc1)C(=O)OCC(=O)O
InChIInChI=1S/C15H18INO5/c1-10(15(21)22-9-14(19)20)17-13(18)4-2-3-11-5-7-12(16)8-6-11/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyWHMMZRBQHZLTCT-JTQLQIEISA-N
MW419.22 g/mol
LogP1.75
Rot. Bonds8

About 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid

2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid (PubChem CID 177221402) has the molecular formula C15H18INO5 and a molecular weight of 419.22 g/mol. Its IUPAC name is 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid
PubChem CID177221402
Molecular FormulaC15H18INO5
Molecular Weight419.22 g/mol
Exact Mass419.02
IUPAC Name2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid
SMILESC[C@H](NC(=O)CCCc1ccc(I)cc1)C(=O)OCC(=O)O
InChIInChI=1S/C15H18INO5/c1-10(15(21)22-9-14(19)20)17-13(18)4-2-3-11-5-7-12(16)8-6-11/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyWHMMZRBQHZLTCT-JTQLQIEISA-N
XLogP1.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
CID 86865868
4-(4-iodophenyl)butanoic acid
CID 4645427
2-[2-(4-phenylbutanoylamino)acetyl]oxyethyl 2-(4-phenylbutanoylamino)propanoate
CID 146190363
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185
methyl 2-[4-(4-cyclopropylphenyl)butanoylamino]propanoate
CID 166283041
2-[5-(4-iodophenyl)pentanoylamino]acetic acid
CID 119350131
4-amino-5-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 174055126
4-(4-iodophenyl)butanoate
CID 41097881
6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 170325268
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
CID 91645243
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 171064970

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid?
The IUPAC name of 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid (CID 177221402) is 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid.
What is the SMILES notation for 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid?
The canonical SMILES for 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid is C[C@H](NC(=O)CCCc1ccc(I)cc1)C(=O)OCC(=O)O.
What is the InChIKey of 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid?
The InChIKey is WHMMZRBQHZLTCT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18INO5/c1-10(15(21)22-9-14(19)20)17-13(18)4-2-3-11-5-7-12(16)8-6-11/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid?
2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid has a molecular weight of 419.22 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid is sourced from PubChem (CID 177221402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).