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

C24H31N3O7S — CID 122436863

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@@]1(C(=O)O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H31N3O7S/c1-23(2,3)34-22(30)27-15-19(26-33-16-17-7-5-4-6-8-17)13-14-24(27,21(28)29)18-9-11-20(12-10-18)35(25,31)32/h4-12,19,26H,13-16H2,1-3H3,(H,28,29)(H2,25,31,32)/t19-,24+/m1/s1
InChIKeySTFTYPNSXPQACM-DVECYGJZSA-N
MW505.59 g/mol
LogP2.73
Rot. Bonds7

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

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid (PubChem CID 122436863) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid
PubChem CID122436863
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@@]1(C(=O)O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H31N3O7S/c1-23(2,3)34-22(30)27-15-19(26-33-16-17-7-5-4-6-8-17)13-14-24(27,21(28)29)18-9-11-20(12-10-18)35(25,31)32/h4-12,19,26H,13-16H2,1-3H3,(H,28,29)(H2,25,31,32)/t19-,24+/m1/s1
InChIKeySTFTYPNSXPQACM-DVECYGJZSA-N
XLogP2.73
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.73
H-Bond Donors ≤ 53
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]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid (CID 122436863) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2)CC[C@@]1(C(=O)O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid?
The InChIKey is STFTYPNSXPQACM-DVECYGJZSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-23(2,3)34-22(30)27-15-19(26-33-16-17-7-5-4-6-8-17)13-14-24(27,21(28)29)18-9-11-20(12-10-18)35(25,31)32/h4-12,19,26H,13-16H2,1-3H3,(H,28,29)(H2,25,31,32)/t19-,24+/m1/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid has a molecular weight of 505.59 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 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]-5-(phenylmethoxyamino)-2-(4-sulfamoylphenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122436863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).