[(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate

C17H26N2O7S — CID 135055063

IUPAC[(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](CCCOS(C)(=O)=O)[N+](=O)[O-]
InChIInChI=1S/C17H26N2O7S/c1-17(2,3)26-16(20)18-15(13-9-6-5-7-10-13)14(19(21)22)11-8-12-25-27(4,23)24/h5-7,9-10,14-15H,8,11-12H2,1-4H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyYVUFTTVRGBZBGZ-HUUCEWRRSA-N
MW402.47 g/mol
LogP2.65
Rot. Bonds9

About [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate

[(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate (PubChem CID 135055063) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate.

Molecular Properties

Compound Name[(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate
PubChem CID135055063
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Name[(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](CCCOS(C)(=O)=O)[N+](=O)[O-]
InChIInChI=1S/C17H26N2O7S/c1-17(2,3)26-16(20)18-15(13-9-6-5-7-10-13)14(19(21)22)11-8-12-25-27(4,23)24/h5-7,9-10,14-15H,8,11-12H2,1-4H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyYVUFTTVRGBZBGZ-HUUCEWRRSA-N
XLogP2.65
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate?
The IUPAC name of [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate (CID 135055063) is [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate.
What is the SMILES notation for [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate?
The canonical SMILES for [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](CCCOS(C)(=O)=O)[N+](=O)[O-].
What is the InChIKey of [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate?
The InChIKey is YVUFTTVRGBZBGZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26N2O7S/c1-17(2,3)26-16(20)18-15(13-9-6-5-7-10-13)14(19(21)22)11-8-12-25-27(4,23)24/h5-7,9-10,14-15H,8,11-12H2,1-4H3,(H,18,20)/t14-,15-/m1/s1.
What are the key properties of [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate?
[(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate has a molecular weight of 402.47 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-5-phenylpentyl] methanesulfonate is sourced from PubChem (CID 135055063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).