(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C10H17NO4S — CID 12849464

IUPAC(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIInChI=1S/C10H17NO4S/c1-6(5-16)9(12)11-4-7(15-2)3-8(11)10(13)14/h6-8,16H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyOZQDXPGTLSYASQ-CSMHCCOUSA-N
MW247.32 g/mol
LogP0.25
Rot. Bonds4

About (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 12849464) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID12849464
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIInChI=1S/C10H17NO4S/c1-6(5-16)9(12)11-4-7(15-2)3-8(11)10(13)14/h6-8,16H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyOZQDXPGTLSYASQ-CSMHCCOUSA-N
XLogP0.25
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 12849464) is (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1.
What is the InChIKey of (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OZQDXPGTLSYASQ-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6(5-16)9(12)11-4-7(15-2)3-8(11)10(13)14/h6-8,16H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12849464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).