methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate

C21H32N2O8S — CID 135065290

IUPACmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H32N2O8S/c1-6-7-8-9-10-17(22-20(25)31-21(2,3)4)18(19(24)30-5)32(28,29)16-13-11-15(12-14-16)23(26)27/h11-14,17-18H,6-10H2,1-5H3,(H,22,25)/t17-,18?/m0/s1
InChIKeyHWOALRKUVMODTM-ZENAZSQFSA-N
MW472.56 g/mol
LogP3.77
Rot. Bonds11

About methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate

methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate (PubChem CID 135065290) has the molecular formula C21H32N2O8S and a molecular weight of 472.56 g/mol. Its IUPAC name is methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate
PubChem CID135065290
Molecular FormulaC21H32N2O8S
Molecular Weight472.56 g/mol
Exact Mass472.19
IUPAC Namemethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H32N2O8S/c1-6-7-8-9-10-17(22-20(25)31-21(2,3)4)18(19(24)30-5)32(28,29)16-13-11-15(12-14-16)23(26)27/h11-14,17-18H,6-10H2,1-5H3,(H,22,25)/t17-,18?/m0/s1
InChIKeyHWOALRKUVMODTM-ZENAZSQFSA-N
XLogP3.77
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate?
The IUPAC name of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate (CID 135065290) is methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate.
What is the SMILES notation for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate?
The canonical SMILES for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate is CCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate?
The InChIKey is HWOALRKUVMODTM-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H32N2O8S/c1-6-7-8-9-10-17(22-20(25)31-21(2,3)4)18(19(24)30-5)32(28,29)16-13-11-15(12-14-16)23(26)27/h11-14,17-18H,6-10H2,1-5H3,(H,22,25)/t17-,18?/m0/s1.
What are the key properties of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate?
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate has a molecular weight of 472.56 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate is sourced from PubChem (CID 135065290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).