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

C12H20N2O4S — CID 139512519

IUPAC2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC[C@H]1CCCN(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C12H20N2O4S/c1-9-3-2-5-14(12(9)18)6-4-13-10(15)7-19-8-11(16)17/h9H,2-8H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyNDAQIUBGTSHAHQ-VIFPVBQESA-N
MW288.37 g/mol
LogP0.18
Rot. Bonds7

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

2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 139512519) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID139512519
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC[C@H]1CCCN(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C12H20N2O4S/c1-9-3-2-5-14(12(9)18)6-4-13-10(15)7-19-8-11(16)17/h9H,2-8H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyNDAQIUBGTSHAHQ-VIFPVBQESA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 139512519) is 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid is C[C@H]1CCCN(CCNC(=O)CSCC(=O)O)C1=O.
What is the InChIKey of 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NDAQIUBGTSHAHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-9-3-2-5-14(12(9)18)6-4-13-10(15)7-19-8-11(16)17/h9H,2-8H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 288.37 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3S)-3-methyl-2-oxopiperidin-1-yl]ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 139512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).