(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid

C12H19NO5S — CID 54469246

IUPAC(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)CCCSC(C)=O)C1
InChIInChI=1S/C12H19NO5S/c1-8(14)19-5-3-4-11(15)13-7-9(18-2)6-10(13)12(16)17/h9-10H,3-7H2,1-2H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyXHDCBSMEXBEFIP-UWVGGRQHSA-N
MW289.35 g/mol
LogP0.75
Rot. Bonds6

About (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 54469246) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID54469246
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)N(C(=O)CCCSC(C)=O)C1
InChIInChI=1S/C12H19NO5S/c1-8(14)19-5-3-4-11(15)13-7-9(18-2)6-10(13)12(16)17/h9-10H,3-7H2,1-2H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyXHDCBSMEXBEFIP-UWVGGRQHSA-N
XLogP0.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359689
1-(3-acetamidopropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359652
1-(3-cyclobutylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534374
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457
4-methoxy-1-(2-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115923907
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
CID 21149852
1-[2-[(2-aminoacetyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61159252
4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43359751
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 24704808
1-[3-(aminomethyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 81086647

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 54469246) is (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid is CO[C@H]1C[C@@H](C(=O)O)N(C(=O)CCCSC(C)=O)C1.
What is the InChIKey of (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is XHDCBSMEXBEFIP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-8(14)19-5-3-4-11(15)13-7-9(18-2)6-10(13)12(16)17/h9-10H,3-7H2,1-2H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54469246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).