2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid

C11H20N2O3S — CID 107297388

IUPAC2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NCC1CCSC1)C(C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7(10(14)15)8(2)13-11(16)12-5-9-3-4-17-6-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyKJTGGYWYPNPXIN-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.15
Rot. Bonds5

About 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid

2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid (PubChem CID 107297388) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
PubChem CID107297388
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NCC1CCSC1)C(C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7(10(14)15)8(2)13-11(16)12-5-9-3-4-17-6-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyKJTGGYWYPNPXIN-UHFFFAOYSA-N
XLogP1.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
2-(thiolan-3-ylmethylcarbamoylamino)pent-4-ynoic acid
CID 107297330
2-methyl-3-[(3-methylcyclopentyl)methylcarbamoylamino]butanoic acid
CID 107414476
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297590
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297551
2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107295512
(2S)-2-amino-4-methyl-N-(thiolan-3-ylmethyl)pentanamide
CID 107296003
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
CID 113488100

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid (CID 107297388) is 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid is CC(NC(=O)NCC1CCSC1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is KJTGGYWYPNPXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-7(10(14)15)8(2)13-11(16)12-5-9-3-4-17-6-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid?
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107297388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).