(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid

C12H21NO3S — CID 40617599

IUPAC(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyIGIFWQPGFGHFQY-JTQLQIEISA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 40617599) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID40617599
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C12H21NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyIGIFWQPGFGHFQY-JTQLQIEISA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104906147
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909206
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
CID 108755127
(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid (CID 40617599) is (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is IGIFWQPGFGHFQY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 40617599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).