[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium

C33H35NO4P+ — CID 57337382

IUPAC[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34NO4P/c1-33(2,3)38-31(35)24-30(34-32(36)37-25-26-16-8-4-9-17-26)39(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30H,24-25H2,1-3H3/p+1/t30-/m0/s1
InChIKeyKEUDMHLHCJALRN-PMERELPUSA-O
MW540.62 g/mol
LogP5.96
Rot. Bonds9

About [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium

[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium (PubChem CID 57337382) has the molecular formula C33H35NO4P+ and a molecular weight of 540.62 g/mol. Its IUPAC name is [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
PubChem CID57337382
Molecular FormulaC33H35NO4P+
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34NO4P/c1-33(2,3)38-31(35)24-30(34-32(36)37-25-26-16-8-4-9-17-26)39(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30H,24-25H2,1-3H3/p+1/t30-/m0/s1
InChIKeyKEUDMHLHCJALRN-PMERELPUSA-O
XLogP5.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
tert-butyl (3S)-4-chloro-4-nitroso-3-(phenylmethoxycarbonylamino)butanoate
CID 90977014
[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
CID 57336997
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium?
The IUPAC name of [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium (CID 57337382) is [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium.
What is the SMILES notation for [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium?
The canonical SMILES for [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium is CC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium?
The InChIKey is KEUDMHLHCJALRN-PMERELPUSA-O. The full InChI is InChI=1S/C33H34NO4P/c1-33(2,3)38-31(35)24-30(34-32(36)37-25-26-16-8-4-9-17-26)39(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30H,24-25H2,1-3H3/p+1/t30-/m0/s1.
What are the key properties of [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium?
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium has a molecular weight of 540.62 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium is sourced from PubChem (CID 57337382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).