2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

C9H17NO5S — CID 107864751

IUPAC2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCC(CO)(CO)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-2-9(5-11,6-12)10-7(13)3-16-4-8(14)15/h11-12H,2-6H2,1H3,(H,10,13)(H,14,15)
InChIKeyZYHBERYVADFPSG-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.95
Rot. Bonds8

About 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 107864751) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID107864751
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCC(CO)(CO)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H17NO5S/c1-2-9(5-11,6-12)10-7(13)3-16-4-8(14)15/h11-12H,2-6H2,1H3,(H,10,13)(H,14,15)
InChIKeyZYHBERYVADFPSG-UHFFFAOYSA-N
XLogP-0.95
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid
CID 120532468
2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62517594
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 62518861
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
CID 62523466
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
CID 104630014
2-(ethylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521058
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 104630238
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104630084
2-cyano-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 19350083
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261786
N-[3-(aminomethyl)pentan-3-yl]-2-propylsulfanylacetamide
CID 119569993

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 107864751) is 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is CCC(CO)(CO)NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ZYHBERYVADFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-2-9(5-11,6-12)10-7(13)3-16-4-8(14)15/h11-12H,2-6H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 251.30 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 107864751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).