2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C12H21NO3S — CID 104569777

IUPAC2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCCCC1CNC(=O)CSCC(=O)O
InChIInChI=1S/C12H21NO3S/c1-9-4-2-3-5-10(9)6-13-11(14)7-17-8-12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyPGAVYRGDVGKPIJ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.75
Rot. Bonds6

About 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569777) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569777
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCCCC1CNC(=O)CSCC(=O)O
InChIInChI=1S/C12H21NO3S/c1-9-4-2-3-5-10(9)6-13-11(14)7-17-8-12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyPGAVYRGDVGKPIJ-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-[(2-methylcyclopentyl)methylamino]-4-oxobutanoic acid
CID 107416703
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3-amino-N-[(2-methylcyclopentyl)methyl]propanamide
CID 107417700
3-bromo-N-[(2-methylcyclopentyl)methyl]propanamide
CID 107417690
N-[(2-methylcyclohexyl)methyl]-3-(propan-2-ylamino)propanamide
CID 55012121
(2-methylcyclopentyl)methylurea
CID 107417745
1-[(2-methylcyclohexyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096800
7-amino-N-[(2-methylcyclohexyl)methyl]heptanamide
CID 55012025
2-(azetidin-3-yl)-N-[(2-methylcyclopentyl)methyl]acetamide
CID 107418381
5-hydroxy-N-[(2-methylcyclopentyl)methyl]pentanamide
CID 107420801
N-(cyclopropylmethyl)-2-[(2-methylcyclopentyl)methylamino]acetamide
CID 107418293
3-methyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782299

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569777) is 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid is CC1CCCCC1CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PGAVYRGDVGKPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9-4-2-3-5-10(9)6-13-11(14)7-17-8-12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 259.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylcyclohexyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).