(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C15H25NO3S — CID 10086124

IUPAC(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H25NO3S/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
InChIKeyOSDZSTWOPXXNAO-WXHSDQCUSA-N
MW299.44 g/mol
LogP2.43
Rot. Bonds4

About (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10086124) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10086124
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H25NO3S/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
InChIKeyOSDZSTWOPXXNAO-WXHSDQCUSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 14036345
(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036337
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 54259808
(2S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2756008
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 175083881
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88747419
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 70414982
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 46783274
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 88747234
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 10086124) is (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OSDZSTWOPXXNAO-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)11-5-3-2-4-6-11/h10-13,20H,2-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1.
What are the key properties of (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10086124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).