2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid

C10H16N2O4S — CID 107530205

IUPAC2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid
SMILESO=CNC(CCSCC1CCC(=O)N1)C(=O)O
InChIInChI=1S/C10H16N2O4S/c13-6-11-8(10(15)16)3-4-17-5-7-1-2-9(14)12-7/h6-8H,1-5H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyBVVQVIJHQXHUDZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.41
Rot. Bonds8

About 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid

2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid (PubChem CID 107530205) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid
PubChem CID107530205
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid
SMILESO=CNC(CCSCC1CCC(=O)N1)C(=O)O
InChIInChI=1S/C10H16N2O4S/c13-6-11-8(10(15)16)3-4-17-5-7-1-2-9(14)12-7/h6-8H,1-5H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyBVVQVIJHQXHUDZ-UHFFFAOYSA-N
XLogP-0.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-2-formamidobutanoic acid
CID 66365913
5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one
CID 107530256
2-formamido-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
CID 66360409
2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
CID 64749299
2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid
CID 104563590
4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
CID 81094819
(2S)-3-cyclopropyl-2-formamidopropanoic acid
CID 130520889
(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
CID 56659135
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid
CID 79764745
methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
CID 10877378
(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 54551434
2-[[(5-oxopyrrolidin-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 65226837

Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid (CID 107530205) is 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid is O=CNC(CCSCC1CCC(=O)N1)C(=O)O.
What is the InChIKey of 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is BVVQVIJHQXHUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c13-6-11-8(10(15)16)3-4-17-5-7-1-2-9(14)12-7/h6-8H,1-5H2,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid?
2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 260.31 g/mol, XLogP of -0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 107530205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).