3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid

C11H17N2O4PS2 — CID 157222868

IUPAC3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid
SMILESO=C(O)CCNP(=O)(O)CCCSSc1ccccn1
InChIInChI=1S/C11H17N2O4PS2/c14-11(15)5-7-13-18(16,17)8-3-9-19-20-10-4-1-2-6-12-10/h1-2,4,6H,3,5,7-9H2,(H,14,15)(H2,13,16,17)
InChIKeyNLNYMBSAGYVMRI-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.46
Rot. Bonds10

About 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid

3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid (PubChem CID 157222868) has the molecular formula C11H17N2O4PS2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid
PubChem CID157222868
Molecular FormulaC11H17N2O4PS2
Molecular Weight336.38 g/mol
Exact Mass336.04
IUPAC Name3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid
SMILESO=C(O)CCNP(=O)(O)CCCSSc1ccccn1
InChIInChI=1S/C11H17N2O4PS2/c14-11(15)5-7-13-18(16,17)8-3-9-19-20-10-4-1-2-6-12-10/h1-2,4,6H,3,5,7-9H2,(H,14,15)(H2,13,16,17)
InChIKeyNLNYMBSAGYVMRI-UHFFFAOYSA-N
XLogP2.46
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
CID 118423964
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492

Frequently Asked Questions

What is the IUPAC name of 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid?
The IUPAC name of 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid (CID 157222868) is 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid.
What is the SMILES notation for 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid?
The canonical SMILES for 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid is O=C(O)CCNP(=O)(O)CCCSSc1ccccn1.
What is the InChIKey of 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid?
The InChIKey is NLNYMBSAGYVMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O4PS2/c14-11(15)5-7-13-18(16,17)8-3-9-19-20-10-4-1-2-6-12-10/h1-2,4,6H,3,5,7-9H2,(H,14,15)(H2,13,16,17).
What are the key properties of 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid?
3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid has a molecular weight of 336.38 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid is sourced from PubChem (CID 157222868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).