tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate

C25H43N2O6P — CID 134535353

IUPACtert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate
SMILESCC(C)[C@H](NP(=O)(N[C@H](C(=O)OC(C)(C)C)C(C)C)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N2O6P/c1-17(2)20(22(28)32-24(5,6)7)26-34(30,31-16-19-14-12-11-13-15-19)27-21(18(3)4)23(29)33-25(8,9)10/h11-15,17-18,20-21H,16H2,1-10H3,(H2,26,27,30)/t20-,21-/m0/s1
InChIKeyPHFBZTNIHOWFLZ-SFTDATJTSA-N
MW498.60 g/mol
LogP5.22
Rot. Bonds11

About tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate (PubChem CID 134535353) has the molecular formula C25H43N2O6P and a molecular weight of 498.60 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate
PubChem CID134535353
Molecular FormulaC25H43N2O6P
Molecular Weight498.60 g/mol
Exact Mass498.29
IUPAC Nametert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate
SMILESCC(C)[C@H](NP(=O)(N[C@H](C(=O)OC(C)(C)C)C(C)C)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N2O6P/c1-17(2)20(22(28)32-24(5,6)7)26-34(30,31-16-19-14-12-11-13-15-19)27-21(18(3)4)23(29)33-25(8,9)10/h11-15,17-18,20-21H,16H2,1-10H3,(H2,26,27,30)/t20-,21-/m0/s1
InChIKeyPHFBZTNIHOWFLZ-SFTDATJTSA-N
XLogP5.22
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate with MolForge

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Related Compounds

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
bis[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]phosphinic acid
CID 134535350
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
CID 67771240
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate
CID 155209718
benzyl (2S)-2-[ethyl-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 67291803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate (CID 134535353) is tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate is CC(C)[C@H](NP(=O)(N[C@H](C(=O)OC(C)(C)C)C(C)C)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate?
The InChIKey is PHFBZTNIHOWFLZ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H43N2O6P/c1-17(2)20(22(28)32-24(5,6)7)26-34(30,31-16-19-14-12-11-13-15-19)27-21(18(3)4)23(29)33-25(8,9)10/h11-15,17-18,20-21H,16H2,1-10H3,(H2,26,27,30)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate has a molecular weight of 498.60 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 134535353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).