[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate

C18H27N2O9PS — CID 137360057

IUPAC[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2scnc2C(C)C)OCC1(C)C
InChIInChI=1S/C18H27N2O9PS/c1-11(2)13-14(31-9-20-13)17(23)26-10-28-30(24)27-8-18(3,4)15(29-30)16(22)19-7-6-12(21)25-5/h9,11,15H,6-8,10H2,1-5H3,(H,19,22)/t15-,30+/m0/s1
InChIKeyMOMMRYVUYCPJBH-INCQDFKNSA-N
MW478.46 g/mol
LogP2.63
Rot. Bonds9

About [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate

[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 137360057) has the molecular formula C18H27N2O9PS and a molecular weight of 478.46 g/mol. Its IUPAC name is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID137360057
Molecular FormulaC18H27N2O9PS
Molecular Weight478.46 g/mol
Exact Mass478.12
IUPAC Name[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2scnc2C(C)C)OCC1(C)C
InChIInChI=1S/C18H27N2O9PS/c1-11(2)13-14(31-9-20-13)17(23)26-10-28-30(24)27-8-18(3,4)15(29-30)16(22)19-7-6-12(21)25-5/h9,11,15H,6-8,10H2,1-5H3,(H,19,22)/t15-,30+/m0/s1
InChIKeyMOMMRYVUYCPJBH-INCQDFKNSA-N
XLogP2.63
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate (CID 137360057) is [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCOC(=O)c2scnc2C(C)C)OCC1(C)C.
What is the InChIKey of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is MOMMRYVUYCPJBH-INCQDFKNSA-N. The full InChI is InChI=1S/C18H27N2O9PS/c1-11(2)13-14(31-9-20-13)17(23)26-10-28-30(24)27-8-18(3,4)15(29-30)16(22)19-7-6-12(21)25-5/h9,11,15H,6-8,10H2,1-5H3,(H,19,22)/t15-,30+/m0/s1.
What are the key properties of [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate?
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 478.46 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 137360057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).