(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H22N2O4S — CID 104876587

IUPAC(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(C)N(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-8(4-5-19-3)13(2)12(18)14-7-9(15)6-10(14)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)/t8?,9-,10-/m0/s1
InChIKeyBYYLIGKTMPMCNB-AGROOBSYSA-N
MW290.39 g/mol
LogP0.70
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 104876587) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID104876587
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(C)N(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-8(4-5-19-3)13(2)12(18)14-7-9(15)6-10(14)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)/t8?,9-,10-/m0/s1
InChIKeyBYYLIGKTMPMCNB-AGROOBSYSA-N
XLogP0.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-hydroxy-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713742
(2S)-4-hydroxy-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61202534
(2R,4R)-1-[butan-2-yl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999436
(2S)-4-hydroxy-1-[1-hydroxypropan-2-yl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104552967
(2S,4S)-4-hydroxy-1-[methyl(3-methylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713740
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208
2-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890881
(2S)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184805
(2R,4R)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999862
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838
4-hydroxy-1-[methyl(2-methylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63960076

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 104876587) is (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid is CSCCC(C)N(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BYYLIGKTMPMCNB-AGROOBSYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-8(4-5-19-3)13(2)12(18)14-7-9(15)6-10(14)11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)/t8?,9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104876587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).