5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid

C11H19NO4S — CID 81077225

IUPAC5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid
SMILESCOCCCC(NC(=O)C1CCSC1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-16-5-2-3-9(11(14)15)12-10(13)8-4-6-17-7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyUITNZUVCKDYBQK-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.74
Rot. Bonds7

About 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid

5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid (PubChem CID 81077225) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid
PubChem CID81077225
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid
SMILESCOCCCC(NC(=O)C1CCSC1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-16-5-2-3-9(11(14)15)12-10(13)8-4-6-17-7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyUITNZUVCKDYBQK-UHFFFAOYSA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid
CID 81078641
5-methoxy-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]pentanoic acid
CID 81076344
2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
4-methoxy-2-methyl-1-(thiolan-3-yl)butan-1-one
CID 105131555
2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 55076337
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
2-[[2-(azetidin-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81079004
4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81076824
5-methoxy-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoic acid
CID 115867150
N-(4-hydroxybutan-2-yl)thiolane-3-carboxamide
CID 115283671

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid (CID 81077225) is 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid is COCCCC(NC(=O)C1CCSC1)C(=O)O.
What is the InChIKey of 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid?
The InChIKey is UITNZUVCKDYBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-16-5-2-3-9(11(14)15)12-10(13)8-4-6-17-7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid?
5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid is sourced from PubChem (CID 81077225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).