2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide

C12H21N3O4S — CID 166506406

IUPAC2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(=O)NCCN1C[C@@H](OC)CC1=O
InChIInChI=1S/C12H21N3O4S/c1-13-10(16)7-20-8-11(17)14-3-4-15-6-9(19-2)5-12(15)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,17)/t9-/m0/s1
InChIKeyZYSGDXXDSHCMOW-VIFPVBQESA-N
MW303.38 g/mol
LogP-1.17
Rot. Bonds8

About 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide

2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide (PubChem CID 166506406) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
PubChem CID166506406
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(=O)NCCN1C[C@@H](OC)CC1=O
InChIInChI=1S/C12H21N3O4S/c1-13-10(16)7-20-8-11(17)14-3-4-15-6-9(19-2)5-12(15)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,17)/t9-/m0/s1
InChIKeyZYSGDXXDSHCMOW-VIFPVBQESA-N
XLogP-1.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide (CID 166506406) is 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide is CNC(=O)CSCC(=O)NCCN1C[C@@H](OC)CC1=O.
What is the InChIKey of 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The InChIKey is ZYSGDXXDSHCMOW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-13-10(16)7-20-8-11(17)14-3-4-15-6-9(19-2)5-12(15)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,17)/t9-/m0/s1.
What are the key properties of 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide has a molecular weight of 303.38 g/mol, XLogP of -1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 166506406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).