(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

C16H27N3O10P+ — CID 137360608

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-1,2-dicarboxylic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H]2C[C@H](C(=O)O)N(C(=O)O)C2)OCC1(C)C
InChIInChI=1S/C16H26N3O10P/c1-16(2)8-28-30(26,29-12(16)13(21)17-5-4-11(20)27-3)18-9-6-10(14(22)23)19(7-9)15(24)25/h9-10,12,18,26H,4-8H2,1-3H3,(H2-,17,21,22,23,24,25)/p+1/t9-,10-,12+,30?/m1/s1
InChIKeyYVUVMBYPAUKANH-IHIDDBJTSA-O
MW452.38 g/mol
LogP-0.43
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-1,2-dicarboxylic 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-1,2-dicarboxylic acid (PubChem CID 137360608) has the molecular formula C16H27N3O10P+ and a molecular weight of 452.38 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-1,2-dicarboxylic 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-1,2-dicarboxylic acid
PubChem CID137360608
Molecular FormulaC16H27N3O10P+
Molecular Weight452.38 g/mol
Exact Mass452.14
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-1,2-dicarboxylic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H]2C[C@H](C(=O)O)N(C(=O)O)C2)OCC1(C)C
InChIInChI=1S/C16H26N3O10P/c1-16(2)8-28-30(26,29-12(16)13(21)17-5-4-11(20)27-3)18-9-6-10(14(22)23)19(7-9)15(24)25/h9-10,12,18,26H,4-8H2,1-3H3,(H2-,17,21,22,23,24,25)/p+1/t9-,10-,12+,30?/m1/s1
InChIKeyYVUVMBYPAUKANH-IHIDDBJTSA-O
XLogP-0.43
TPSA183.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-1,2-dicarboxylic 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-1,2-dicarboxylic acid (CID 137360608) 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-1,2-dicarboxylic 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-1,2-dicarboxylic 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-1,2-dicarboxylic acid is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H]2C[C@H](C(=O)O)N(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-1,2-dicarboxylic acid?
The InChIKey is YVUVMBYPAUKANH-IHIDDBJTSA-O. The full InChI is InChI=1S/C16H26N3O10P/c1-16(2)8-28-30(26,29-12(16)13(21)17-5-4-11(20)27-3)18-9-6-10(14(22)23)19(7-9)15(24)25/h9-10,12,18,26H,4-8H2,1-3H3,(H2-,17,21,22,23,24,25)/p+1/t9-,10-,12+,30?/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-1,2-dicarboxylic 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-1,2-dicarboxylic acid has a molecular weight of 452.38 g/mol, XLogP of -0.43, 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-1,2-dicarboxylic acid is sourced from PubChem (CID 137360608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).