3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid

C15H23N2O5PS — CID 23518236

IUPAC3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C15H23N2O5PS/c18-12-7-11(24-6-5-13(19)20)15(22)17(12)8-9-1-3-10(4-2-9)14(21)16-23/h9-11H,1-8,23H2,(H,16,21)(H,19,20)
InChIKeySORLHWCRYMDDTJ-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.03
Rot. Bonds7

About 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid

3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 23518236) has the molecular formula C15H23N2O5PS and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID23518236
Molecular FormulaC15H23N2O5PS
Molecular Weight374.40 g/mol
Exact Mass374.11
IUPAC Name3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C15H23N2O5PS/c18-12-7-11(24-6-5-13(19)20)15(22)17(12)8-9-1-3-10(4-2-9)14(21)16-23/h9-11H,1-8,23H2,(H,16,21)(H,19,20)
InChIKeySORLHWCRYMDDTJ-UHFFFAOYSA-N
XLogP1.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518239
4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518240
4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518241
(2R)-2-amino-3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 68018971
(2S)-2-[[4-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid
CID 68256922
6-[[4-[[3-(2,5-Dioxopyrrolidin-3-yl)sulfanylpropanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 69916101
6-[[4-[[3-(1-Carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 69991219
6-[[4-[[3-(2-Carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 69991220
4-[(3-Ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 126556271
3-[1-[(4-Formylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 142507699
4-[[3-(2-Carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 167266883
2-Amino-3-[2,5-dioxo-1-[[4-(propylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 169995028

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid (CID 23518236) is 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O.
What is the InChIKey of 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is SORLHWCRYMDDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O5PS/c18-12-7-11(24-6-5-13(19)20)15(22)17(12)8-9-1-3-10(4-2-9)14(21)16-23/h9-11H,1-8,23H2,(H,16,21)(H,19,20).
What are the key properties of 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 374.40 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 23518236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).