2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid

C12H22N2O4S — CID 114117173

IUPAC2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid
SMILESCSC1(CNC(=O)NCCC(O)C(=O)O)CCCC1
InChIInChI=1S/C12H22N2O4S/c1-19-12(5-2-3-6-12)8-14-11(18)13-7-4-9(15)10(16)17/h9,15H,2-8H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyYRLBGPLRVSODEU-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.80
Rot. Bonds7

About 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid

2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid (PubChem CID 114117173) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid
PubChem CID114117173
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid
SMILESCSC1(CNC(=O)NCCC(O)C(=O)O)CCCC1
InChIInChI=1S/C12H22N2O4S/c1-19-12(5-2-3-6-12)8-14-11(18)13-7-4-9(15)10(16)17/h9,15H,2-8H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyYRLBGPLRVSODEU-UHFFFAOYSA-N
XLogP0.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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

2-[2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]ethoxy]acetic acid
CID 114117097
4-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107841534
(2R)-4-hydroxy-2-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]butanoic acid
CID 114117081
4-[(1-ethylcyclobutyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841143
(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840511
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 107841097
(2S)-4-[(1-ethylcyclopentanecarbonyl)amino]-2-hydroxybutanoic acid
CID 107834001
5-[(1-methylsulfanylcyclobutyl)methylcarbamoylamino]hexanoic acid
CID 114117016
(2S)-4-[(1-aminocyclohexanecarbonyl)amino]-2-hydroxybutanoic acid
CID 114006870
1-tert-butyl-3-[(1-methylsulfanylcyclobutyl)methyl]urea
CID 107265865
4-[(1-aminocyclohexanecarbonyl)amino]-2-hydroxybutanoic acid
CID 107836020

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid (CID 114117173) is 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid is CSC1(CNC(=O)NCCC(O)C(=O)O)CCCC1.
What is the InChIKey of 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid?
The InChIKey is YRLBGPLRVSODEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-19-12(5-2-3-6-12)8-14-11(18)13-7-4-9(15)10(16)17/h9,15H,2-8H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid?
2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid has a molecular weight of 290.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(1-methylsulfanylcyclopentyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114117173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).