(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C10H18N2O4S — CID 175987353

IUPAC(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(S)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-10(2,17)7(11)8(14)12-4-5(13)3-6(12)9(15)16/h5-7,13,17H,3-4,11H2,1-2H3,(H,15,16)/t5-,6+,7-/m1/s1
InChIKeyITEPMGDPNWEPLF-DSYKOEDSSA-N
MW262.33 g/mol
LogP-0.93
Rot. Bonds3

About (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 175987353) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID175987353
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(S)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-10(2,17)7(11)8(14)12-4-5(13)3-6(12)9(15)16/h5-7,13,17H,3-4,11H2,1-2H3,(H,15,16)/t5-,6+,7-/m1/s1
InChIKeyITEPMGDPNWEPLF-DSYKOEDSSA-N
XLogP-0.93
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103929460
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 168776357
1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158430
(2S,4R)-1-(2-amino-3-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81088680
(2S,4S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714914
(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54446470
(2S,4R)-1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64890910
(2S,4R)-1-(2-amino-4-methoxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55259781
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 175987353) is (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(S)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ITEPMGDPNWEPLF-DSYKOEDSSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-10(2,17)7(11)8(14)12-4-5(13)3-6(12)9(15)16/h5-7,13,17H,3-4,11H2,1-2H3,(H,15,16)/t5-,6+,7-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175987353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).