4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid

C11H20N2O4S — CID 80586596

IUPAC4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCOCCC(NC(=O)NCC1CCCS1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-17-5-4-9(10(14)15)13-11(16)12-7-8-3-2-6-18-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyFWSPEOZGRPFPFG-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.67
Rot. Bonds7

About 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid

4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 80586596) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID80586596
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
SMILESCOCCC(NC(=O)NCC1CCCS1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-17-5-4-9(10(14)15)13-11(16)12-7-8-3-2-6-18-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyFWSPEOZGRPFPFG-UHFFFAOYSA-N
XLogP0.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244716
3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 80584267
2-(cyclohexylcarbamoylamino)-4-methoxybutanoic acid
CID 62478798
2-methoxy-3-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 106110354
(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
CID 80612091
2-(2-cyclopentyloxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 63833349
4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
4-methoxy-2-[(2-methoxycyclopentyl)carbamoylamino]butanoic acid
CID 62472524
1-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-[[(2R)-thiolan-2-yl]methyl]urea
CID 99717523
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 114144741
2-[(2-ethylcyclohexyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478843
4-methoxy-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 62474156

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid (CID 80586596) is 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid is COCCC(NC(=O)NCC1CCCS1)C(=O)O.
What is the InChIKey of 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is FWSPEOZGRPFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-5-4-9(10(14)15)13-11(16)12-7-8-3-2-6-18-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid?
4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80586596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).