2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid

C10H19NO6PS+ — CID 19084840

IUPAC2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid
SMILESO=C(O)C(O)(CC[N+]1(CC=S)CCCC1)P(=O)(O)O
InChIInChI=1S/C10H18NO6PS/c12-9(13)10(14,18(15,16)17)3-6-11(7-8-19)4-1-2-5-11/h8,14H,1-7H2,(H2-,12,13,15,16,17)/p+1
InChIKeyBAMVGBQUEUATLZ-UHFFFAOYSA-O
MW312.30 g/mol
LogP-0.06
Rot. Bonds7

About 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid

2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid (PubChem CID 19084840) has the molecular formula C10H19NO6PS+ and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid
PubChem CID19084840
Molecular FormulaC10H19NO6PS+
Molecular Weight312.30 g/mol
Exact Mass312.07
IUPAC Name2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid
SMILESO=C(O)C(O)(CC[N+]1(CC=S)CCCC1)P(=O)(O)O
InChIInChI=1S/C10H18NO6PS/c12-9(13)10(14,18(15,16)17)3-6-11(7-8-19)4-1-2-5-11/h8,14H,1-7H2,(H2-,12,13,15,16,17)/p+1
InChIKeyBAMVGBQUEUATLZ-UHFFFAOYSA-O
XLogP-0.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride
CID 19084738
(2S)-2,3-dihydroxy-2-phosphonopropanoic acid
CID 101412434
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
(2R)-2-hydroxy-2-phosphono-3-sulfopropanoic acid
CID 21145204
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
2,2-bis[1-(2-hydroxyethyl)pyrrolidin-1-ium-1-yl]propanedioic acid
CID 87562594
2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
(1-phosphonoazepan-1-ium-1-yl)phosphonic acid
CID 19103813
2-hydroxy-2-[hydroxy(methoxy)phosphoryl]butanoic acid
CID 175746483
2-hydroxy-2-phosphono-3-pyridin-2-ylpropanoic acid
CID 19084753
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid?
The IUPAC name of 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid (CID 19084840) is 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid.
What is the SMILES notation for 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid?
The canonical SMILES for 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid is O=C(O)C(O)(CC[N+]1(CC=S)CCCC1)P(=O)(O)O.
What is the InChIKey of 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid?
The InChIKey is BAMVGBQUEUATLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18NO6PS/c12-9(13)10(14,18(15,16)17)3-6-11(7-8-19)4-1-2-5-11/h8,14H,1-7H2,(H2-,12,13,15,16,17)/p+1.
What are the key properties of 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid?
2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid has a molecular weight of 312.30 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phosphono-4-[1-(2-sulfanylideneethyl)pyrrolidin-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 19084840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).