methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate

C22H26N2O8S — CID 135065453

IUPACmethyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C([C@H](CC(C)C)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O8S/c1-15(2)13-19(23-22(26)32-14-16-7-5-4-6-8-16)20(21(25)31-3)33(29,30)18-11-9-17(10-12-18)24(27)28/h4-12,15,19-20H,13-14H2,1-3H3,(H,23,26)/t19-,20?/m0/s1
InChIKeyNTFNHBTVPGTKJT-XJDOXCRVSA-N
MW478.52 g/mol
LogP3.25
Rot. Bonds10

About methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate

methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 135065453) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate
PubChem CID135065453
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Namemethyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C([C@H](CC(C)C)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O8S/c1-15(2)13-19(23-22(26)32-14-16-7-5-4-6-8-16)20(21(25)31-3)33(29,30)18-11-9-17(10-12-18)24(27)28/h4-12,15,19-20H,13-14H2,1-3H3,(H,23,26)/t19-,20?/m0/s1
InChIKeyNTFNHBTVPGTKJT-XJDOXCRVSA-N
XLogP3.25
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate (CID 135065453) is methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate is COC(=O)C([C@H](CC(C)C)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is NTFNHBTVPGTKJT-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-15(2)13-19(23-22(26)32-14-16-7-5-4-6-8-16)20(21(25)31-3)33(29,30)18-11-9-17(10-12-18)24(27)28/h4-12,15,19-20H,13-14H2,1-3H3,(H,23,26)/t19-,20?/m0/s1.
What are the key properties of methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate?
methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 478.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 135065453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).