2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid

C11H20N2O4S — CID 107840561

IUPAC2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCC1CCCCS1
InChIInChI=1S/C11H20N2O4S/c14-9(10(15)16)4-5-12-11(17)13-7-8-3-1-2-6-18-8/h8-9,14H,1-7H2,(H,15,16)(H2,12,13,17)
InChIKeyUFLCZDOLQHWZDM-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.41
Rot. Bonds6

About 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid

2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 107840561) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID107840561
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCC1CCCCS1
InChIInChI=1S/C11H20N2O4S/c14-9(10(15)16)4-5-12-11(17)13-7-8-3-1-2-6-18-8/h8-9,14H,1-7H2,(H,15,16)(H2,12,13,17)
InChIKeyUFLCZDOLQHWZDM-UHFFFAOYSA-N
XLogP0.41
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hydroxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 80612989
4-(Thian-2-ylmethylcarbamoylamino)butanoic acid
CID 80613145
(2S)-4-(2-ethylsulfonylethylcarbamoylamino)-2-hydroxybutanoic acid
CID 105781497
(2S)-2-hydroxy-4-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]butanoic acid
CID 105822943
2-Hydroxy-4-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]butanoic acid
CID 105823234
(2S)-4-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]-2-hydroxybutanoic acid
CID 105823619
2-Hydroxy-4-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]butanoic acid
CID 105824586
(2S)-2-hydroxy-4-[(1-methylsulfanylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 105825722
2-Hydroxy-4-[(1-methylsulfanylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 105825858
(2S)-2-hydroxy-4-[(3-methylsulfanylcyclohexyl)carbamoylamino]butanoic acid
CID 105879389
(2S)-2-hydroxy-4-[(2-methylsulfanylcyclohexyl)carbamoylamino]butanoic acid
CID 105880005
2-Hydroxy-4-[(2-methylsulfanylcyclohexyl)carbamoylamino]butanoic acid
CID 105880096

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid (CID 107840561) is 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid is O=C(NCCC(O)C(=O)O)NCC1CCCCS1.
What is the InChIKey of 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is UFLCZDOLQHWZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c14-9(10(15)16)4-5-12-11(17)13-7-8-3-1-2-6-18-8/h8-9,14H,1-7H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).