ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid

C19H38NO5PS2 — CID 159126307

IUPACethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid
SMILESCCP(=O)(O)OCCCCCCCC(=O)CCCCCNC(=O)CCSSC
InChIInChI=1S/C19H38NO5PS2/c1-3-26(23,24)25-16-11-6-4-5-8-12-18(21)13-9-7-10-15-20-19(22)14-17-28-27-2/h3-17H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyNQZFZAFZXOUVRC-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.20
Rot. Bonds20

About ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid

ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid (PubChem CID 159126307) has the molecular formula C19H38NO5PS2 and a molecular weight of 455.62 g/mol. Its IUPAC name is ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid.

Molecular Properties

Compound Nameethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid
PubChem CID159126307
Molecular FormulaC19H38NO5PS2
Molecular Weight455.62 g/mol
Exact Mass455.19
IUPAC Nameethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid
SMILESCCP(=O)(O)OCCCCCCCC(=O)CCCCCNC(=O)CCSSC
InChIInChI=1S/C19H38NO5PS2/c1-3-26(23,24)25-16-11-6-4-5-8-12-18(21)13-9-7-10-15-20-19(22)14-17-28-27-2/h3-17H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyNQZFZAFZXOUVRC-UHFFFAOYSA-N
XLogP5.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid?
The IUPAC name of ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid (CID 159126307) is ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid.
What is the SMILES notation for ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid?
The canonical SMILES for ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid is CCP(=O)(O)OCCCCCCCC(=O)CCCCCNC(=O)CCSSC.
What is the InChIKey of ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid?
The InChIKey is NQZFZAFZXOUVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO5PS2/c1-3-26(23,24)25-16-11-6-4-5-8-12-18(21)13-9-7-10-15-20-19(22)14-17-28-27-2/h3-17H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid?
ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid has a molecular weight of 455.62 g/mol, XLogP of 5.20, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[13-[3-(methyldisulfanyl)propanoylamino]-8-oxotridecoxy]phosphinic acid is sourced from PubChem (CID 159126307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).