[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate

C15H21NO6S — CID 10854855

IUPAC[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate
SMILESCC(C)(C)OC(=O)N(OS(C)(=O)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO6S/c1-15(2,3)21-14(18)16(22-23(4,19)20)13(17)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyXAIXNCOCGDHYHH-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.27
Rot. Bonds5

About [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate

[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate (PubChem CID 10854855) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate
PubChem CID10854855
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate
SMILESCC(C)(C)OC(=O)N(OS(C)(=O)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO6S/c1-15(2,3)21-14(18)16(22-23(4,19)20)13(17)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyXAIXNCOCGDHYHH-UHFFFAOYSA-N
XLogP2.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate (CID 10854855) is [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate is CC(C)(C)OC(=O)N(OS(C)(=O)=O)C(=O)CCc1ccccc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate?
The InChIKey is XAIXNCOCGDHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-15(2,3)21-14(18)16(22-23(4,19)20)13(17)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate?
[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate has a molecular weight of 343.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropanoyl)amino] methanesulfonate is sourced from PubChem (CID 10854855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).