(2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid

C16H24N2O4S — CID 98099230

IUPAC(2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)[C@H]1CCN([C@H](C(=O)O)c2cccs2)[C@@H](N)C1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)10-6-7-18(12(17)9-10)13(14(19)20)11-5-4-8-23-11/h4-5,8,10,12-13H,6-7,9,17H2,1-3H3,(H,19,20)/t10-,12+,13-/m0/s1
InChIKeyYMTVPPCTKJVQMG-UHTWSYAYSA-N
MW340.45 g/mol
LogP2.21
Rot. Bonds4

About (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid

(2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid (PubChem CID 98099230) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid
PubChem CID98099230
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)[C@H]1CCN([C@H](C(=O)O)c2cccs2)[C@@H](N)C1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)10-6-7-18(12(17)9-10)13(14(19)20)11-5-4-8-23-11/h4-5,8,10,12-13H,6-7,9,17H2,1-3H3,(H,19,20)/t10-,12+,13-/m0/s1
InChIKeyYMTVPPCTKJVQMG-UHTWSYAYSA-N
XLogP2.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid?
The IUPAC name of (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid (CID 98099230) is (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid?
The canonical SMILES for (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid is CC(C)(C)OC(=O)[C@H]1CCN([C@H](C(=O)O)c2cccs2)[C@@H](N)C1.
What is the InChIKey of (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid?
The InChIKey is YMTVPPCTKJVQMG-UHTWSYAYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)10-6-7-18(12(17)9-10)13(14(19)20)11-5-4-8-23-11/h4-5,8,10,12-13H,6-7,9,17H2,1-3H3,(H,19,20)/t10-,12+,13-/m0/s1.
What are the key properties of (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid?
(2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid has a molecular weight of 340.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 98099230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).