1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C12H18N2O5S — CID 88663408

IUPAC1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)C(S)C(=O)NC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-6(13-10(16)9(20)7(2)15)11(17)14-5-3-4-8(14)12(18)19/h6,8-9,20H,3-5H2,1-2H3,(H,13,16)(H,18,19)
InChIKeyKKLBOAITDDZWHU-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.55
Rot. Bonds5

About 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88663408) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88663408
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)C(S)C(=O)NC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-6(13-10(16)9(20)7(2)15)11(17)14-5-3-4-8(14)12(18)19/h6,8-9,20H,3-5H2,1-2H3,(H,13,16)(H,18,19)
InChIKeyKKLBOAITDDZWHU-UHFFFAOYSA-N
XLogP-0.55
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137826
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CID 11186833
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
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CID 19940471
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-[2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 14600585
(2R)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 145457377
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CID 13343615
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 134826636
(2S)-1-[2-(2-aminopropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 70044790
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22659671

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 88663408) is 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(=O)C(S)C(=O)NC(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KKLBOAITDDZWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-6(13-10(16)9(20)7(2)15)11(17)14-5-3-4-8(14)12(18)19/h6,8-9,20H,3-5H2,1-2H3,(H,13,16)(H,18,19).
What are the key properties of 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88663408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).