(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid

C9H16N2O4S — CID 64714838

IUPAC(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-16-3-2-10-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,2-5H2,1H3,(H,10,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyITMWXCWSHRBGMH-BQBZGAKWSA-N
MW248.30 g/mol
LogP-0.42
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64714838) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID64714838
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCSCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-16-3-2-10-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,2-5H2,1H3,(H,10,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyITMWXCWSHRBGMH-BQBZGAKWSA-N
XLogP-0.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112729
(2S)-1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112160
(2R,4R)-1-(but-3-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000148
(2S)-4-hydroxy-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104864507
(2S)-4-hydroxy-1-(2-methylsulfanylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104861481
(2S)-4-hydroxy-1-(3-methoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61196712
(2S,4R)-1-[3-(dimethylamino)propylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843034
(2S)-1-[2-(diethylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184566
(2R,4R)-4-hydroxy-1-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78999454
(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104866118

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 64714838) is (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid is CSCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ITMWXCWSHRBGMH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-16-3-2-10-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,2-5H2,1H3,(H,10,15)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).