(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

C13H18N2O4S2 — CID 61153698

IUPAC(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(CSCCC(=O)N2CC(O)C[C@H]2C(=O)O)cs1
InChIInChI=1S/C13H18N2O4S2/c1-8-14-9(7-21-8)6-20-3-2-12(17)15-5-10(16)4-11(15)13(18)19/h7,10-11,16H,2-6H2,1H3,(H,18,19)/t10?,11-/m0/s1
InChIKeyHNGVVLCBPVHTNV-DTIOYNMSSA-N
MW330.43 g/mol
LogP1.12
Rot. Bonds6

About (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61153698) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID61153698
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(CSCCC(=O)N2CC(O)C[C@H]2C(=O)O)cs1
InChIInChI=1S/C13H18N2O4S2/c1-8-14-9(7-21-8)6-20-3-2-12(17)15-5-10(16)4-11(15)13(18)19/h7,10-11,16H,2-6H2,1H3,(H,18,19)/t10?,11-/m0/s1
InChIKeyHNGVVLCBPVHTNV-DTIOYNMSSA-N
XLogP1.12
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 79000619
(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
CID 66263006
2-[1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidin-2-yl]acetic acid
CID 61370665
(2S)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65199509
(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136706
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 62371849
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432868
(2R,4R)-4-hydroxy-1-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 79000595
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975
2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791508

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 61153698) is (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is Cc1nc(CSCCC(=O)N2CC(O)C[C@H]2C(=O)O)cs1.
What is the InChIKey of (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HNGVVLCBPVHTNV-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-8-14-9(7-21-8)6-20-3-2-12(17)15-5-10(16)4-11(15)13(18)19/h7,10-11,16H,2-6H2,1H3,(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61153698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).