(2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C28H28NO4PS — CID 11466256

IUPAC(2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CP(=S)(c1cccc2ccccc12)c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C28H28NO4PS/c1-28(2,3)33-27(32)29-23(26(30)31)18-34(35,24-16-8-12-19-10-4-6-14-21(19)24)25-17-9-13-20-11-5-7-15-22(20)25/h4-17,23H,18H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyIBUOUUMJMWPAEU-QHCPKHFHSA-N
MW505.58 g/mol
LogP5.40
Rot. Bonds6

About (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11466256) has the molecular formula C28H28NO4PS and a molecular weight of 505.58 g/mol. Its IUPAC name is (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11466256
Molecular FormulaC28H28NO4PS
Molecular Weight505.58 g/mol
Exact Mass505.15
IUPAC Name(2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CP(=S)(c1cccc2ccccc12)c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C28H28NO4PS/c1-28(2,3)33-27(32)29-23(26(30)31)18-34(35,24-16-8-12-19-10-4-6-14-21(19)24)25-17-9-13-20-11-5-7-15-22(20)25/h4-17,23H,18H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyIBUOUUMJMWPAEU-QHCPKHFHSA-N
XLogP5.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylnaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880788
tert-butyl N-[(2S)-1-naphthalen-1-yl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 173331106
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908

Frequently Asked Questions

What is the IUPAC name of (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11466256) is (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CP(=S)(c1cccc2ccccc12)c1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IBUOUUMJMWPAEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28NO4PS/c1-28(2,3)33-27(32)29-23(26(30)31)18-34(35,24-16-8-12-19-10-4-6-14-21(19)24)25-17-9-13-20-11-5-7-15-22(20)25/h4-17,23H,18H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1.
What are the key properties of (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 505.58 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-dinaphthalen-1-ylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11466256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).