2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

C9H17NO4S — CID 104570315

IUPAC2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(O)CC(C)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(3-7(2)11)10-8(12)4-15-5-9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyPEOXQVRQAWJOIW-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds7

About 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570315) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104570315
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(O)CC(C)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(3-7(2)11)10-8(12)4-15-5-9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyPEOXQVRQAWJOIW-UHFFFAOYSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
2-[2-oxo-2-(1-pyrrolidin-1-ylpropan-2-ylamino)ethyl]sulfanylacetic acid
CID 104569748
2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569993
2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427699
2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569338
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 115569418
2-anilino-N-(4-hydroxypentan-2-yl)acetamide
CID 113376266
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
N-(1-aminopropan-2-yl)-2-ethylsulfanylacetamide
CID 117126539
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (CID 104570315) is 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is CC(O)CC(C)NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PEOXQVRQAWJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(3-7(2)11)10-8(12)4-15-5-9(13)14/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).