5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid

C11H20N2O3S — CID 71022611

IUPAC5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
SMILESCNC(=O)N[C@H]1CS[C@@H](CCCCC(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-12-11(16)13-8-6-9(17-7-8)4-2-3-5-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1
InChIKeyMANCYGFGGRTLST-BDAKNGLRSA-N
MW260.36 g/mol
LogP1.43
Rot. Bonds6

About 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid

5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid (PubChem CID 71022611) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
PubChem CID71022611
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
SMILESCNC(=O)N[C@H]1CS[C@@H](CCCCC(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-12-11(16)13-8-6-9(17-7-8)4-2-3-5-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1
InChIKeyMANCYGFGGRTLST-BDAKNGLRSA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid (CID 71022611) is 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid is CNC(=O)N[C@H]1CS[C@@H](CCCCC(=O)O)C1.
What is the InChIKey of 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
The InChIKey is MANCYGFGGRTLST-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-12-11(16)13-8-6-9(17-7-8)4-2-3-5-10(14)15/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid is sourced from PubChem (CID 71022611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).