2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid

C10H16N2O4S — CID 2813122

IUPAC2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCCCNC1=O
InChIInChI=1S/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)
InChIKeyARRQGRAGXDWSOC-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.41
Rot. Bonds5

About 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid (PubChem CID 2813122) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid
PubChem CID2813122
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCCCNC1=O
InChIInChI=1S/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)
InChIKeyARRQGRAGXDWSOC-UHFFFAOYSA-N
XLogP-0.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]butanoic acid
CID 6930772
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
6-oxo-6-[(2-oxopiperidin-3-yl)amino]hexanoic acid
CID 55033636
N-(2-oxoazepan-3-yl)-2-pyrrolidin-2-ylacetamide
CID 61364815
(Z)-N-(2-oxoazepan-3-yl)pent-3-enamide
CID 143446170
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
2-(4-methylpiperazin-1-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 95280745
3-cyclopentyl-N-(2-oxopiperidin-3-yl)propanamide
CID 47478331
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
6-amino-N-(2-oxoazepan-3-yl)hexanamide
CID 43704092
2-(1,4-diazepan-1-yl)-N-(2-oxoazepan-3-yl)acetamide
CID 62837563
N-(2-oxopiperidin-3-yl)butanamide
CID 62054699

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid (CID 2813122) is 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NC1CCCCNC1=O.
What is the InChIKey of 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid?
The InChIKey is ARRQGRAGXDWSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15).
What are the key properties of 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid has a molecular weight of 260.31 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 2813122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).