2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid

C11H14NO6PS2 — CID 67381771

IUPAC2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(SO)Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14NO6PS2/c13-10(14)7-6-9(11(15)16)12-19(17,21-18)20-8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,13,14)(H,15,16)
InChIKeyADTWSCJECRMQKT-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.00
Rot. Bonds9

About 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid

2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid (PubChem CID 67381771) has the molecular formula C11H14NO6PS2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid
PubChem CID67381771
Molecular FormulaC11H14NO6PS2
Molecular Weight351.34 g/mol
Exact Mass351.00
IUPAC Name2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CCC(NP(=O)(SO)Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14NO6PS2/c13-10(14)7-6-9(11(15)16)12-19(17,21-18)20-8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,13,14)(H,15,16)
InChIKeyADTWSCJECRMQKT-UHFFFAOYSA-N
XLogP3.00
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid?
The IUPAC name of 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid (CID 67381771) is 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid?
The canonical SMILES for 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid is O=C(O)CCC(NP(=O)(SO)Sc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid?
The InChIKey is ADTWSCJECRMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO6PS2/c13-10(14)7-6-9(11(15)16)12-19(17,21-18)20-8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid?
2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid has a molecular weight of 351.34 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxysulfanyl(phenylsulfanyl)phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 67381771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).