(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

C10H18N2O5S — CID 104866118

IUPAC(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)CCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18(17)4-2-3-11-10(16)12-6-7(13)5-8(12)9(14)15/h7-8,13H,2-6H2,1H3,(H,11,16)(H,14,15)/t7-,8-,18?/m0/s1
InChIKeyXYKDUTLKSSLZQJ-NKJDGPMTSA-N
MW278.33 g/mol
LogP-1.02
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 104866118) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID104866118
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)CCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18(17)4-2-3-11-10(16)12-6-7(13)5-8(12)9(14)15/h7-8,13H,2-6H2,1H3,(H,11,16)(H,14,15)/t7-,8-,18?/m0/s1
InChIKeyXYKDUTLKSSLZQJ-NKJDGPMTSA-N
XLogP-1.02
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.02
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

4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113488009
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113493669
(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,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104864999
(2R,4R)-4-hydroxy-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 79000393
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 104866118) is (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is CS(=O)CCCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XYKDUTLKSSLZQJ-NKJDGPMTSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-18(17)4-2-3-11-10(16)12-6-7(13)5-8(12)9(14)15/h7-8,13H,2-6H2,1H3,(H,11,16)(H,14,15)/t7-,8-,18?/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of -1.02, 5 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-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104866118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).