[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate

C10H16N2O4S — CID 88785818

IUPAC[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESNC(=O)CC(CS)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C10H16N2O4S/c11-8(13)4-6(5-17)9(14)16-10(15)7-2-1-3-12-7/h6-7,12,17H,1-5H2,(H2,11,13)/t6?,7-/m0/s1
InChIKeyYLIJAWXOLKJCMI-MLWJPKLSSA-N
MW260.31 g/mol
LogP-0.77
Rot. Bonds5

About [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate

[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88785818) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88785818
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESNC(=O)CC(CS)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C10H16N2O4S/c11-8(13)4-6(5-17)9(14)16-10(15)7-2-1-3-12-7/h6-7,12,17H,1-5H2,(H2,11,13)/t6?,7-/m0/s1
InChIKeyYLIJAWXOLKJCMI-MLWJPKLSSA-N
XLogP-0.77
TPSA98.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204
[2-(acetylsulfanylmethyl)-3-methylsulfanylpropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88779093
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 87509221
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
CID 88797327
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
CID 88795787

Frequently Asked Questions

What is the IUPAC name of [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate (CID 88785818) is [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate is NC(=O)CC(CS)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is YLIJAWXOLKJCMI-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16N2O4S/c11-8(13)4-6(5-17)9(14)16-10(15)7-2-1-3-12-7/h6-7,12,17H,1-5H2,(H2,11,13)/t6?,7-/m0/s1.
What are the key properties of [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate?
[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88785818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).