(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid

C25H32N2O7S — CID 122436984

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H32N2O7S/c1-24(2,3)34-23(30)27-16-20(26-33-17-18-8-6-5-7-9-18)14-15-25(27,22(28)29)19-10-12-21(13-11-19)35(4,31)32/h5-13,20,26H,14-17H2,1-4H3,(H,28,29)/t20-,25+/m1/s1
InChIKeyGQWCKWNJCJQINK-NLFFAJNJSA-N
MW504.61 g/mol
LogP3.49
Rot. Bonds7

About (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid (PubChem CID 122436984) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
PubChem CID122436984
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H32N2O7S/c1-24(2,3)34-23(30)27-16-20(26-33-17-18-8-6-5-7-9-18)14-15-25(27,22(28)29)19-10-12-21(13-11-19)35(4,31)32/h5-13,20,26H,14-17H2,1-4H3,(H,28,29)/t20-,25+/m1/s1
InChIKeyGQWCKWNJCJQINK-NLFFAJNJSA-N
XLogP3.49
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid (CID 122436984) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
The InChIKey is GQWCKWNJCJQINK-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-24(2,3)34-23(30)27-16-20(26-33-17-18-8-6-5-7-9-18)14-15-25(27,22(28)29)19-10-12-21(13-11-19)35(4,31)32/h5-13,20,26H,14-17H2,1-4H3,(H,28,29)/t20-,25+/m1/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid has a molecular weight of 504.61 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)-5-(phenylmethoxyamino)piperidine-2-carboxylic acid is sourced from PubChem (CID 122436984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).