(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid

C11H21NO7S — CID 87771784

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO7S/c1-11(2,3)19-10(15)12-8(9(13)14)6-5-7-18-20(4,16)17/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyOQPNJWKFXPJYGH-QMMMGPOBSA-N
MW311.36 g/mol
LogP0.72
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid (PubChem CID 87771784) has the molecular formula C11H21NO7S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid
PubChem CID87771784
Molecular FormulaC11H21NO7S
Molecular Weight311.36 g/mol
Exact Mass311.10
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO7S/c1-11(2,3)19-10(15)12-8(9(13)14)6-5-7-18-20(4,16)17/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyOQPNJWKFXPJYGH-QMMMGPOBSA-N
XLogP0.72
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid (CID 87771784) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid?
The InChIKey is OQPNJWKFXPJYGH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO7S/c1-11(2,3)19-10(15)12-8(9(13)14)6-5-7-18-20(4,16)17/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid is sourced from PubChem (CID 87771784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).