5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

C11H20N2O3S — CID 107297414

IUPAC5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESO=C(O)CCCCNC(=O)NCC1CCSC1
InChIInChI=1S/C11H20N2O3S/c14-10(15)3-1-2-5-12-11(16)13-7-9-4-6-17-8-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
InChIKeyPXQJVRVQOCHQKQ-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.29
Rot. Bonds7

About 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 107297414) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID107297414
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESO=C(O)CCCCNC(=O)NCC1CCSC1
InChIInChI=1S/C11H20N2O3S/c14-10(15)3-1-2-5-12-11(16)13-7-9-4-6-17-8-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
InChIKeyPXQJVRVQOCHQKQ-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.29
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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Related Compounds

3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
5-(thiolan-3-ylmethylamino)pentanoic acid
CID 107296968
3-(thian-3-ylmethylcarbamoylamino)propanoic acid
CID 117235193
5-(thian-4-ylmethylamino)pentanoic acid
CID 103264300
7-(cyclohexylmethylcarbamoylamino)heptanoic acid
CID 61197262
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297551
4-(cycloheptylmethylcarbamoylamino)butanoic acid
CID 122016431
4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297600
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
7-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]heptanoic acid
CID 61206222
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545
4-hydroxy-N-(thiolan-3-ylmethyl)butanamide
CID 107298400

Frequently Asked Questions

What is the IUPAC name of 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (CID 107297414) is 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is O=C(O)CCCCNC(=O)NCC1CCSC1.
What is the InChIKey of 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is PXQJVRVQOCHQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c14-10(15)3-1-2-5-12-11(16)13-7-9-4-6-17-8-9/h9H,1-8H2,(H,14,15)(H2,12,13,16).
What are the key properties of 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107297414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).