3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid

C12H22N2O4S — CID 80612988

IUPAC3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCC1CCCCS1)CC(=O)O
InChIInChI=1S/C12H22N2O4S/c1-12(18,6-10(15)16)8-14-11(17)13-7-9-4-2-3-5-19-9/h9,18H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyKBGORKFRMKDMIK-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.80
Rot. Bonds6

About 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 80612988) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID80612988
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCC1CCCCS1)CC(=O)O
InChIInChI=1S/C12H22N2O4S/c1-12(18,6-10(15)16)8-14-11(17)13-7-9-4-2-3-5-19-9/h9,18H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyKBGORKFRMKDMIK-UHFFFAOYSA-N
XLogP0.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
CID 80594769
3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80586461
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
4-(2-cyclopentyloxyethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002250
tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
CID 97052799
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 114144741
2-[1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81166798
4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid (CID 80612988) is 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid is CC(O)(CNC(=O)NCC1CCCCS1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is KBGORKFRMKDMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-12(18,6-10(15)16)8-14-11(17)13-7-9-4-2-3-5-19-9/h9,18H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 290.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80612988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).