2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid

C12H17N2O5PS2 — CID 118426455

IUPAC2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid
SMILESCN(CCSSc1ccccn1)P(=O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H17N2O5PS2/c1-14(20(19,8-11(15)16)9-12(17)18)6-7-21-22-10-4-2-3-5-13-10/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAPKNDDXBZXEMCH-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.20
Rot. Bonds10

About 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid

2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid (PubChem CID 118426455) has the molecular formula C12H17N2O5PS2 and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid
PubChem CID118426455
Molecular FormulaC12H17N2O5PS2
Molecular Weight364.39 g/mol
Exact Mass364.03
IUPAC Name2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid
SMILESCN(CCSSc1ccccn1)P(=O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H17N2O5PS2/c1-14(20(19,8-11(15)16)9-12(17)18)6-7-21-22-10-4-2-3-5-13-10/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyAPKNDDXBZXEMCH-UHFFFAOYSA-N
XLogP2.20
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid
CID 175837537
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
3-[[hydroxy-[3-(pyridin-2-yldisulfanyl)propyl]phosphoryl]amino]propanoic acid
CID 157222868
[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
CID 143394194
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid
CID 118341991

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid?
The IUPAC name of 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid (CID 118426455) is 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid is CN(CCSSc1ccccn1)P(=O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid?
The InChIKey is APKNDDXBZXEMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O5PS2/c1-14(20(19,8-11(15)16)9-12(17)18)6-7-21-22-10-4-2-3-5-13-10/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid?
2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid has a molecular weight of 364.39 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid is sourced from PubChem (CID 118426455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).