(2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid

C11H14NO6PS — CID 67381770

IUPAC(2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(SO)c1ccccc1)C(=O)O
InChIInChI=1S/C11H14NO6PS/c13-10(14)7-6-9(11(15)16)12-19(17,20-18)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,13,14)(H,15,16)/t9-,19?/m0/s1
InChIKeyZVSZKVNUSSBXTK-DUOAPZILSA-N
MW319.28 g/mol
LogP1.62
Rot. Bonds8

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

(2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid (PubChem CID 67381770) has the molecular formula C11H14NO6PS and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid
PubChem CID67381770
Molecular FormulaC11H14NO6PS
Molecular Weight319.28 g/mol
Exact Mass319.03
IUPAC Name(2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NP(=O)(SO)c1ccccc1)C(=O)O
InChIInChI=1S/C11H14NO6PS/c13-10(14)7-6-9(11(15)16)12-19(17,20-18)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,13,14)(H,15,16)/t9-,19?/m0/s1
InChIKeyZVSZKVNUSSBXTK-DUOAPZILSA-N
XLogP1.62
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid (CID 67381770) is (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(SO)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid?
The InChIKey is ZVSZKVNUSSBXTK-DUOAPZILSA-N. The full InChI is InChI=1S/C11H14NO6PS/c13-10(14)7-6-9(11(15)16)12-19(17,20-18)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2,(H,12,17)(H,13,14)(H,15,16)/t9-,19?/m0/s1.
What are the key properties of (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid?
(2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid has a molecular weight of 319.28 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxysulfanyl(phenyl)phosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 67381770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).