2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

C10H17NO4S — CID 104569846

IUPAC2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCCCC1O
InChIInChI=1S/C10H17NO4S/c12-8-4-2-1-3-7(8)11-9(13)5-16-6-10(14)15/h7-8,12H,1-6H2,(H,11,13)(H,14,15)
InChIKeyKVJNBVSOOPCUNG-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.22
Rot. Bonds5

About 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569846) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569846
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NC1CCCCC1O
InChIInChI=1S/C10H17NO4S/c12-8-4-2-1-3-7(8)11-9(13)5-16-6-10(14)15/h7-8,12H,1-6H2,(H,11,13)(H,14,15)
InChIKeyKVJNBVSOOPCUNG-UHFFFAOYSA-N
XLogP0.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104957139
2-benzylsulfanyl-N-(2-hydroxycyclohexyl)acetamide
CID 62366139
2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 104927137
2-hydroxy-N-[(1R,2R)-2-hydroxycycloheptyl]acetamide
CID 130693023
N-[(1S,2S)-2-hydroxycyclohexyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 104957457
2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570081
2-bromo-N-(2-hydroxycyclohexyl)acetamide
CID 63680498
N-[(1R,2S)-2-hydroxycyclohexyl]-N'-[(1S,2R)-2-hydroxycyclohexyl]hexanediamide
CID 40600214
2-[2-[(2,3-dimethylcyclopentyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570030
2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569486
5-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-methyl-5-oxopentanoic acid
CID 107214806
N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 104927220

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569846) is 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NC1CCCCC1O.
What is the InChIKey of 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is KVJNBVSOOPCUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c12-8-4-2-1-3-7(8)11-9(13)5-16-6-10(14)15/h7-8,12H,1-6H2,(H,11,13)(H,14,15).
What are the key properties of 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 247.32 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxycyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).