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

C9H16N2O3S — CID 56677051

IUPAC2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c10-7(9(13)14)3-4-15-5-6-1-2-8(12)11-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t6-,7?/m0/s1
InChIKeyRNQANDHIKOIETI-PKPIPKONSA-N
MW232.30 g/mol
LogP-0.20
Rot. Bonds6

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

2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid (PubChem CID 56677051) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid
PubChem CID56677051
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c10-7(9(13)14)3-4-15-5-6-1-2-8(12)11-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t6-,7?/m0/s1
InChIKeyRNQANDHIKOIETI-PKPIPKONSA-N
XLogP-0.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid (CID 56677051) is 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid is NC(CCSC[C@@H]1CCC(=O)N1)C(=O)O.
What is the InChIKey of 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is RNQANDHIKOIETI-PKPIPKONSA-N. The full InChI is InChI=1S/C9H16N2O3S/c10-7(9(13)14)3-4-15-5-6-1-2-8(12)11-6/h6-7H,1-5,10H2,(H,11,12)(H,13,14)/t6-,7?/m0/s1.
What are the key properties of 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid?
2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 56677051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).