2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid

C11H19NO4S — CID 104570230

IUPAC2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC1(CO)CCCC1
InChIInChI=1S/C11H19NO4S/c13-8-11(3-1-2-4-11)7-12-9(14)5-17-6-10(15)16/h13H,1-8H2,(H,12,14)(H,15,16)
InChIKeyPBXLUIXGNPJFKM-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.47
Rot. Bonds7

About 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570230) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570230
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC1(CO)CCCC1
InChIInChI=1S/C11H19NO4S/c13-8-11(3-1-2-4-11)7-12-9(14)5-17-6-10(15)16/h13H,1-8H2,(H,12,14)(H,15,16)
InChIKeyPBXLUIXGNPJFKM-UHFFFAOYSA-N
XLogP0.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570312
2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104588516
[1-(hydroxymethyl)cyclopentyl]methylcarbamic acid
CID 66597374
ethane;N-[[1-(hydroxymethyl)cyclobutyl]methyl]propanamide
CID 171523205
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 112699710
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449
N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 110292524
2-[(4-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80710808
2-(dimethylamino)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]acetamide
CID 112699817
2,2-diethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-4-oxobutanoic acid
CID 115358209
3-(2-amino-2-oxoethyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80716632
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-phenylacetamide
CID 110416748

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104570230) is 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCC1(CO)CCCC1.
What is the InChIKey of 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PBXLUIXGNPJFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c13-8-11(3-1-2-4-11)7-12-9(14)5-17-6-10(15)16/h13H,1-8H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 261.34 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).