(2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid

C12H17Cl2N2O6PS — CID 71405901

IUPAC(2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOP(=O)(OCC)Oc1nc(SC[C@H](N)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N2O6PS/c1-3-20-23(19,21-4-2)22-10-7(13)5-8(14)11(16-10)24-6-9(15)12(17)18/h5,9H,3-4,6,15H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyRJUONRGKXOXNBR-VIFPVBQESA-N
MW419.22 g/mol
LogP3.45
Rot. Bonds10

About (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid

(2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 71405901) has the molecular formula C12H17Cl2N2O6PS and a molecular weight of 419.22 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID71405901
Molecular FormulaC12H17Cl2N2O6PS
Molecular Weight419.22 g/mol
Exact Mass417.99
IUPAC Name(2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
SMILESCCOP(=O)(OCC)Oc1nc(SC[C@H](N)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N2O6PS/c1-3-20-23(19,21-4-2)22-10-7(13)5-8(14)11(16-10)24-6-9(15)12(17)18/h5,9H,3-4,6,15H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyRJUONRGKXOXNBR-VIFPVBQESA-N
XLogP3.45
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 72699445
3-[[3,5-Dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid
CID 146458873
S-{3,5-Dichloro-6-[(diethoxyphosphorothioyl)oxy]pyridin-2-yl}-L-cysteine
CID 71405902
6-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid
CID 102063853
3-[(3,5-Dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063854
3-[(3,5-Dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063855

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid (CID 71405901) is (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid is CCOP(=O)(OCC)Oc1nc(SC[C@H](N)C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is RJUONRGKXOXNBR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17Cl2N2O6PS/c1-3-20-23(19,21-4-2)22-10-7(13)5-8(14)11(16-10)24-6-9(15)12(17)18/h5,9H,3-4,6,15H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid?
(2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 419.22 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(3,5-dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 71405901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).