5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid

C13H24N2O3S — CID 71212541

IUPAC5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
SMILESCNC(=O)N[C@@]1(C)[C@H](C)CS[C@H]1CCCCC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-8-19-10(6-4-5-7-11(16)17)13(9,2)15-12(18)14-3/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-,10+,13+/m1/s1
InChIKeyRLYDSVPWHZRMCL-NRUUGDAUSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds6

About 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid

5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid (PubChem CID 71212541) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
PubChem CID71212541
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid
SMILESCNC(=O)N[C@@]1(C)[C@H](C)CS[C@H]1CCCCC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-8-19-10(6-4-5-7-11(16)17)13(9,2)15-12(18)14-3/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-,10+,13+/m1/s1
InChIKeyRLYDSVPWHZRMCL-NRUUGDAUSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.07
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,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid (CID 71212541) is 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid is CNC(=O)N[C@@]1(C)[C@H](C)CS[C@H]1CCCCC(=O)O.
What is the InChIKey of 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
The InChIKey is RLYDSVPWHZRMCL-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9-8-19-10(6-4-5-7-11(16)17)13(9,2)15-12(18)14-3/h9-10H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)/t9-,10+,13+/m1/s1.
What are the key properties of 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid?
5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,4S)-3,4-dimethyl-3-(methylcarbamoylamino)thiolan-2-yl]pentanoic acid is sourced from PubChem (CID 71212541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).