4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid

C16H30N2O4S — CID 70155647

IUPAC4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
SMILESCSC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1CCN(C)CC1
InChIInChI=1S/C16H30N2O4S/c1-16(2,3)22-15(21)17-12(14(19)20)10-13(23-5)11-6-8-18(4)9-7-11/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyUSHXGQBIFABRDK-UHFFFAOYSA-N
MW346.49 g/mol
LogP2.43
Rot. Bonds6

About 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid

4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 70155647) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
PubChem CID70155647
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
SMILESCSC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1CCN(C)CC1
InChIInChI=1S/C16H30N2O4S/c1-16(2,3)22-15(21)17-12(14(19)20)10-13(23-5)11-6-8-18(4)9-7-11/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyUSHXGQBIFABRDK-UHFFFAOYSA-N
XLogP2.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid (CID 70155647) is 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid is CSC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1CCN(C)CC1.
What is the InChIKey of 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is USHXGQBIFABRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-16(2,3)22-15(21)17-12(14(19)20)10-13(23-5)11-6-8-18(4)9-7-11/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid?
4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 346.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70155647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).