(2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid

C14H16IN3O4S — CID 118374656

IUPAC(2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(I)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16IN3O4S/c15-11-3-1-9(2-4-11)12(13(14(19)20)17-18-16)10-5-7-23(21,22)8-6-10/h1-4,10,12-13H,5-8H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyZSERTYQLIDZKEF-STQMWFEESA-N
MW449.27 g/mol
LogP2.96
Rot. Bonds5

About (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid

(2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid (PubChem CID 118374656) has the molecular formula C14H16IN3O4S and a molecular weight of 449.27 g/mol. Its IUPAC name is (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid
PubChem CID118374656
Molecular FormulaC14H16IN3O4S
Molecular Weight449.27 g/mol
Exact Mass448.99
IUPAC Name(2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(I)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H16IN3O4S/c15-11-3-1-9(2-4-11)12(13(14(19)20)17-18-16)10-5-7-23(21,22)8-6-10/h1-4,10,12-13H,5-8H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyZSERTYQLIDZKEF-STQMWFEESA-N
XLogP2.96
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid (CID 118374656) is (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid is [N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(I)cc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid?
The InChIKey is ZSERTYQLIDZKEF-STQMWFEESA-N. The full InChI is InChI=1S/C14H16IN3O4S/c15-11-3-1-9(2-4-11)12(13(14(19)20)17-18-16)10-5-7-23(21,22)8-6-10/h1-4,10,12-13H,5-8H2,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid?
(2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid has a molecular weight of 449.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 118374656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).