2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

C13H23NO4S — CID 114151191

IUPAC2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCSC(CO)C(C)NC(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C13H23NO4S/c1-7-4-9(10(5-7)13(17)18)12(16)14-8(2)11(6-15)19-3/h7-11,15H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWTSGGOBSJNMMSS-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.96
Rot. Bonds6

About 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114151191) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114151191
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCSC(CO)C(C)NC(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C13H23NO4S/c1-7-4-9(10(5-7)13(17)18)12(16)14-8(2)11(6-15)19-3/h7-11,15H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWTSGGOBSJNMMSS-UHFFFAOYSA-N
XLogP0.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methyloxolane-2-carboxamide
CID 103801459
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103799084
trans-(1R,2R)-2-(3-chlorophenyl)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]cyclopropane-1-carboxamide
CID 124778353
2-(3-methylpentan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61463679
cis-(1R,2S)-2-[(1-hydroxy-4-methoxybutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114210287
4-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 114390822
4-methyl-2-(4-methylhexan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114391108
2-[(2-hydroxy-1-phenylethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390983
2-(4-hydroxybutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 83176642
trans-(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93311717
2-cyclopropyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103801532
2-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390830

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (CID 114151191) is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is CSC(CO)C(C)NC(=O)C1CC(C)CC1C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is WTSGGOBSJNMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-7-4-9(10(5-7)13(17)18)12(16)14-8(2)11(6-15)19-3/h7-11,15H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114151191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).