[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate

C15H27NO9P+ — CID 129218196

IUPAC[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate
SMILESCCCC(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
InChIInChI=1S/C15H26NO9P/c1-5-6-12(18)22-10-24-26(20)23-9-15(2,3)13(25-26)14(19)16-8-7-11(17)21-4/h13,20H,5-10H2,1-4H3/p+1/t13-,26?/m0/s1
InChIKeyIDUHWBSFFWJTHA-ABGKOZRJSA-O
MW396.35 g/mol
LogP1.09
Rot. Bonds9

About [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate

[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate (PubChem CID 129218196) has the molecular formula C15H27NO9P+ and a molecular weight of 396.35 g/mol. Its IUPAC name is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate.

Molecular Properties

Compound Name[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate
PubChem CID129218196
Molecular FormulaC15H27NO9P+
Molecular Weight396.35 g/mol
Exact Mass396.14
IUPAC Name[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate
SMILESCCCC(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1
InChIInChI=1S/C15H26NO9P/c1-5-6-12(18)22-10-24-26(20)23-9-15(2,3)13(25-26)14(19)16-8-7-11(17)21-4/h13,20H,5-10H2,1-4H3/p+1/t13-,26?/m0/s1
InChIKeyIDUHWBSFFWJTHA-ABGKOZRJSA-O
XLogP1.09
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate?
The IUPAC name of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate (CID 129218196) is [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate.
What is the SMILES notation for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate?
The canonical SMILES for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate is CCCC(=O)OCO[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O1.
What is the InChIKey of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate?
The InChIKey is IDUHWBSFFWJTHA-ABGKOZRJSA-O. The full InChI is InChI=1S/C15H26NO9P/c1-5-6-12(18)22-10-24-26(20)23-9-15(2,3)13(25-26)14(19)16-8-7-11(17)21-4/h13,20H,5-10H2,1-4H3/p+1/t13-,26?/m0/s1.
What are the key properties of [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate?
[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate has a molecular weight of 396.35 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl butanoate is sourced from PubChem (CID 129218196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).