(2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid

C15H27N3O8P+ — CID 137360352

IUPAC(2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@H]2CN[C@@H](C(=O)O)C2)OCC1(C)C
InChIInChI=1S/C15H26N3O8P/c1-15(2)8-25-27(23,18-9-6-10(14(21)22)17-7-9)26-12(15)13(20)16-5-4-11(19)24-3/h9-10,12,17-18,23H,4-8H2,1-3H3,(H-,16,20,21,22)/p+1/t9-,10-,12+,27?/m1/s1
InChIKeyXTUZQMRFFXGKMY-DFPCGNFSSA-O
MW408.37 g/mol
LogP-0.82
Rot. Bonds7

About (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid

(2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 137360352) has the molecular formula C15H27N3O8P+ and a molecular weight of 408.37 g/mol. Its IUPAC name is (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid
PubChem CID137360352
Molecular FormulaC15H27N3O8P+
Molecular Weight408.37 g/mol
Exact Mass408.15
IUPAC Name(2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@H]2CN[C@@H](C(=O)O)C2)OCC1(C)C
InChIInChI=1S/C15H26N3O8P/c1-15(2)8-25-27(23,18-9-6-10(14(21)22)17-7-9)26-12(15)13(20)16-5-4-11(19)24-3/h9-10,12,17-18,23H,4-8H2,1-3H3,(H-,16,20,21,22)/p+1/t9-,10-,12+,27?/m1/s1
InChIKeyXTUZQMRFFXGKMY-DFPCGNFSSA-O
XLogP-0.82
TPSA155.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-oxopyrrolidin-2-yl)methyl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218435
(2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 137360608
[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 137360624
[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
CID 137360627
[(2R)-5-oxopyrrolidin-2-yl]methyl 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 137360628
methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate
CID 139351192
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate
CID 139351223

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid (CID 137360352) is (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@H]2CN[C@@H](C(=O)O)C2)OCC1(C)C.
What is the InChIKey of (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is XTUZQMRFFXGKMY-DFPCGNFSSA-O. The full InChI is InChI=1S/C15H26N3O8P/c1-15(2)8-25-27(23,18-9-6-10(14(21)22)17-7-9)26-12(15)13(20)16-5-4-11(19)24-3/h9-10,12,17-18,23H,4-8H2,1-3H3,(H-,16,20,21,22)/p+1/t9-,10-,12+,27?/m1/s1.
What are the key properties of (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 408.37 g/mol, XLogP of -0.82, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137360352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).