[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid

C12H13I2N3O5S — CID 91208454

IUPAC[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid
SMILESN#CCN(CS(=O)(=O)O)C(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H13I2N3O5S/c13-8-3-7(4-9(14)11(8)18)5-10(16)12(19)17(2-1-15)6-23(20,21)22/h3-4,10,18H,2,5-6,16H2,(H,20,21,22)/t10-/m0/s1
InChIKeyNBDSMWYIWYQZNZ-JTQLQIEISA-N
MW565.13 g/mol
LogP0.67
Rot. Bonds6

About [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid

[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid (PubChem CID 91208454) has the molecular formula C12H13I2N3O5S and a molecular weight of 565.13 g/mol. Its IUPAC name is [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid
PubChem CID91208454
Molecular FormulaC12H13I2N3O5S
Molecular Weight565.13 g/mol
Exact Mass564.87
IUPAC Name[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid
SMILESN#CCN(CS(=O)(=O)O)C(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H13I2N3O5S/c13-8-3-7(4-9(14)11(8)18)5-10(16)12(19)17(2-1-15)6-23(20,21)22/h3-4,10,18H,2,5-6,16H2,(H,20,21,22)/t10-/m0/s1
InChIKeyNBDSMWYIWYQZNZ-JTQLQIEISA-N
XLogP0.67
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.13
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
CID 86602270
2-amino-N,N-bis(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 76892169
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate
CID 91443950
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2R)-2-amino-N-(2-cyanoethyl)-3-(4-hydroxyphenyl)-N-propan-2-ylpropanamide
CID 104904779
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
CID 93469866

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid?
The IUPAC name of [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid (CID 91208454) is [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid.
What is the SMILES notation for [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid?
The canonical SMILES for [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid is N#CCN(CS(=O)(=O)O)C(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1.
What is the InChIKey of [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid?
The InChIKey is NBDSMWYIWYQZNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13I2N3O5S/c13-8-3-7(4-9(14)11(8)18)5-10(16)12(19)17(2-1-15)6-23(20,21)22/h3-4,10,18H,2,5-6,16H2,(H,20,21,22)/t10-/m0/s1.
What are the key properties of [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid?
[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid has a molecular weight of 565.13 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid is sourced from PubChem (CID 91208454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).