[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium

C27H31NO4P+ — CID 71500994

IUPAC[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)N[C@@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H30NO4P/c1-27(2,3)32-26(31)28-24(25(29)30)19-20-33(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3,(H-,28,29,30,31)/p+1/t24-/m0/s1
InChIKeyLAJUEQNCMZEDON-DEOSSOPVSA-O
MW464.52 g/mol
LogP4.35
Rot. Bonds8

About [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium

[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium (PubChem CID 71500994) has the molecular formula C27H31NO4P+ and a molecular weight of 464.52 g/mol. Its IUPAC name is [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium
PubChem CID71500994
Molecular FormulaC27H31NO4P+
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium
SMILESCC(C)(C)OC(=O)N[C@@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H30NO4P/c1-27(2,3)32-26(31)28-24(25(29)30)19-20-33(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3,(H-,28,29,30,31)/p+1/t24-/m0/s1
InChIKeyLAJUEQNCMZEDON-DEOSSOPVSA-O
XLogP4.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium?
The IUPAC name of [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium (CID 71500994) is [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium.
What is the SMILES notation for [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium?
The canonical SMILES for [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium is CC(C)(C)OC(=O)N[C@@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium?
The InChIKey is LAJUEQNCMZEDON-DEOSSOPVSA-O. The full InChI is InChI=1S/C27H30NO4P/c1-27(2,3)32-26(31)28-24(25(29)30)19-20-33(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3,(H-,28,29,30,31)/p+1/t24-/m0/s1.
What are the key properties of [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium?
[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium has a molecular weight of 464.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium is sourced from PubChem (CID 71500994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).