tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate

C12H24NO8P — CID 154984292

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
SMILESCC(C)(C)OC(=O)NC(COP(=O)(O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24NO8P/c1-11(2,3)20-9(14)8(7-19-22(16,17)18)13-10(15)21-12(4,5)6/h8H,7H2,1-6H3,(H,13,15)(H2,16,17,18)
InChIKeyCVALMIHITOGVPY-UHFFFAOYSA-N
MW341.30 g/mol
LogP1.33
Rot. Bonds5

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate (PubChem CID 154984292) has the molecular formula C12H24NO8P and a molecular weight of 341.30 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
PubChem CID154984292
Molecular FormulaC12H24NO8P
Molecular Weight341.30 g/mol
Exact Mass341.12
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
SMILESCC(C)(C)OC(=O)NC(COP(=O)(O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24NO8P/c1-11(2,3)20-9(14)8(7-19-22(16,17)18)13-10(15)21-12(4,5)6/h8H,7H2,1-6H3,(H,13,15)(H2,16,17,18)
InChIKeyCVALMIHITOGVPY-UHFFFAOYSA-N
XLogP1.33
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86761159
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2S)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxypropan-2-yl]amino]-5-oxopentanoate
CID 90147151
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167116055
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 98046171
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate (CID 154984292) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate is CC(C)(C)OC(=O)NC(COP(=O)(O)O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate?
The InChIKey is CVALMIHITOGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO8P/c1-11(2,3)20-9(14)8(7-19-22(16,17)18)13-10(15)21-12(4,5)6/h8H,7H2,1-6H3,(H,13,15)(H2,16,17,18).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate has a molecular weight of 341.30 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate is sourced from PubChem (CID 154984292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).