2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid

C12H13I2NO3S — CID 143820193

IUPAC2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(CS)Cc1cc(I)cc(I)c1
InChIInChI=1S/C12H13I2NO3S/c13-9-2-7(3-10(14)4-9)1-8(6-19)12(18)15-5-11(16)17/h2-4,8,19H,1,5-6H2,(H,15,18)(H,16,17)
InChIKeyDAESUOFKLJTRJO-UHFFFAOYSA-N
MW505.12 g/mol
LogP2.19
Rot. Bonds6

About 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 143820193) has the molecular formula C12H13I2NO3S and a molecular weight of 505.12 g/mol. Its IUPAC name is 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID143820193
Molecular FormulaC12H13I2NO3S
Molecular Weight505.12 g/mol
Exact Mass504.87
IUPAC Name2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(CS)Cc1cc(I)cc(I)c1
InChIInChI=1S/C12H13I2NO3S/c13-9-2-7(3-10(14)4-9)1-8(6-19)12(18)15-5-11(16)17/h2-4,8,19H,1,5-6H2,(H,15,18)(H,16,17)
InChIKeyDAESUOFKLJTRJO-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.12
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
CID 22102408
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
CID 11448220
2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 87482713
2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87279999
2-[[(2R)-2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87280001
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 91928799
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 18220005
(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87670182

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid (CID 143820193) is 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)C(CS)Cc1cc(I)cc(I)c1.
What is the InChIKey of 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is DAESUOFKLJTRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I2NO3S/c13-9-2-7(3-10(14)4-9)1-8(6-19)12(18)15-5-11(16)17/h2-4,8,19H,1,5-6H2,(H,15,18)(H,16,17).
What are the key properties of 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 505.12 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-diiodophenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 143820193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).