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

C26H31ClN2O8S — CID 122436953

IUPAC(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H31ClN2O8S/c1-25(2,3)37-24(33)28-16-20(29(23(27)32)36-17-18-8-6-5-7-9-18)14-15-26(28,22(30)31)19-10-12-21(13-11-19)38(4,34)35/h5-13,20H,14-17H2,1-4H3,(H,30,31)/t20-,26+/m1/s1
InChIKeyGCTFZCFQMVRERR-IBVKSMDESA-N
MW567.06 g/mol
LogP4.56
Rot. Bonds7

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

(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid (PubChem CID 122436953) has the molecular formula C26H31ClN2O8S and a molecular weight of 567.06 g/mol. Its IUPAC name is (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
PubChem CID122436953
Molecular FormulaC26H31ClN2O8S
Molecular Weight567.06 g/mol
Exact Mass566.15
IUPAC Name(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H31ClN2O8S/c1-25(2,3)37-24(33)28-16-20(29(23(27)32)36-17-18-8-6-5-7-9-18)14-15-26(28,22(30)31)19-10-12-21(13-11-19)38(4,34)35/h5-13,20H,14-17H2,1-4H3,(H,30,31)/t20-,26+/m1/s1
InChIKeyGCTFZCFQMVRERR-IBVKSMDESA-N
XLogP4.56
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.06
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid (CID 122436953) is (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)Cl)CC[C@@]1(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
The InChIKey is GCTFZCFQMVRERR-IBVKSMDESA-N. The full InChI is InChI=1S/C26H31ClN2O8S/c1-25(2,3)37-24(33)28-16-20(29(23(27)32)36-17-18-8-6-5-7-9-18)14-15-26(28,22(30)31)19-10-12-21(13-11-19)38(4,34)35/h5-13,20H,14-17H2,1-4H3,(H,30,31)/t20-,26+/m1/s1.
What are the key properties of (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid?
(2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid has a molecular weight of 567.06 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[carbonochloridoyl(phenylmethoxy)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122436953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).