2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid

C11H18N2O5S — CID 139516887

IUPAC2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCN1CCC[C@H](O)C1=O
InChIInChI=1S/C11H18N2O5S/c14-8-2-1-4-13(11(8)18)5-3-12-9(15)6-19-7-10(16)17/h8,14H,1-7H2,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyXBJADFLMKONTAR-QMMMGPOBSA-N
MW290.34 g/mol
LogP-1.10
Rot. Bonds7

About 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 139516887) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID139516887
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCN1CCC[C@H](O)C1=O
InChIInChI=1S/C11H18N2O5S/c14-8-2-1-4-13(11(8)18)5-3-12-9(15)6-19-7-10(16)17/h8,14H,1-7H2,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyXBJADFLMKONTAR-QMMMGPOBSA-N
XLogP-1.10
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 139516887) is 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCN1CCC[C@H](O)C1=O.
What is the InChIKey of 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XBJADFLMKONTAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O5S/c14-8-2-1-4-13(11(8)18)5-3-12-9(15)6-19-7-10(16)17/h8,14H,1-7H2,(H,12,15)(H,16,17)/t8-/m0/s1.
What are the key properties of 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 290.34 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3S)-3-hydroxy-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 139516887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).