[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate

C32H35BF4NO3P — CID 57336997

IUPAC[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
SMILESCC(C)(C)OC[C@@H](NC(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C32H34NO3P.BF4/c1-32(2,3)36-25-30(33-31(34)35-24-26-16-8-4-9-17-26)37(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29;2-1(3,4)5/h4-23,30H,24-25H2,1-3H3;/q;-1/p+1/t30-;/m0./s1
InChIKeyXEEXLQJVESAPCD-CZCBIWLKSA-O
MW599.41 g/mol
LogP7.35
Rot. Bonds9

About [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate

[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate (PubChem CID 57336997) has the molecular formula C32H35BF4NO3P and a molecular weight of 599.41 g/mol. Its IUPAC name is [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
PubChem CID57336997
Molecular FormulaC32H35BF4NO3P
Molecular Weight599.41 g/mol
Exact Mass599.24
IUPAC Name[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
SMILESCC(C)(C)OC[C@@H](NC(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C32H34NO3P.BF4/c1-32(2,3)36-25-30(33-31(34)35-24-26-16-8-4-9-17-26)37(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29;2-1(3,4)5/h4-23,30H,24-25H2,1-3H3;/q;-1/p+1/t30-;/m0./s1
InChIKeyXEEXLQJVESAPCD-CZCBIWLKSA-O
XLogP7.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.41
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 67105596
2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 141223739
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate
CID 139886074
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate?
The IUPAC name of [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate (CID 57336997) is [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate is CC(C)(C)OC[C@@H](NC(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate?
The InChIKey is XEEXLQJVESAPCD-CZCBIWLKSA-O. The full InChI is InChI=1S/C32H34NO3P.BF4/c1-32(2,3)36-25-30(33-31(34)35-24-26-16-8-4-9-17-26)37(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29;2-1(3,4)5/h4-23,30H,24-25H2,1-3H3;/q;-1/p+1/t30-;/m0./s1.
What are the key properties of [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate?
[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate has a molecular weight of 599.41 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 57336997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).