tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C13H24NO7P — CID 129218984

IUPACtert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(O)OCC1(C)C
InChIInChI=1S/C13H24NO7P/c1-12(2,3)20-9(15)6-7-14-11(16)10-13(4,5)8-19-22(17,18)21-10/h10H,6-8H2,1-5H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyDIHTXJQFEQZBCV-JTQLQIEISA-N
MW337.31 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129218984) has the molecular formula C13H24NO7P and a molecular weight of 337.31 g/mol. Its IUPAC name is tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID129218984
Molecular FormulaC13H24NO7P
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(O)OCC1(C)C
InChIInChI=1S/C13H24NO7P/c1-12(2,3)20-9(15)6-7-14-11(16)10-13(4,5)8-19-22(17,18)21-10/h10H,6-8H2,1-5H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyDIHTXJQFEQZBCV-JTQLQIEISA-N
XLogP1.38
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129218984) is tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(O)OCC1(C)C.
What is the InChIKey of tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is DIHTXJQFEQZBCV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24NO7P/c1-12(2,3)20-9(15)6-7-14-11(16)10-13(4,5)8-19-22(17,18)21-10/h10H,6-8H2,1-5H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 337.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129218984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).