3-[(thiolane-2-carbonylamino)methyl]pentanoic acid

C11H19NO3S — CID 81066125

IUPAC3-[(thiolane-2-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CCCS1)CC(=O)O
InChIInChI=1S/C11H19NO3S/c1-2-8(6-10(13)14)7-12-11(15)9-4-3-5-16-9/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyCIVPBFBUBQCOLI-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.50
Rot. Bonds6

About 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid

3-[(thiolane-2-carbonylamino)methyl]pentanoic acid (PubChem CID 81066125) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(thiolane-2-carbonylamino)methyl]pentanoic acid
PubChem CID81066125
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-[(thiolane-2-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CCCS1)CC(=O)O
InChIInChI=1S/C11H19NO3S/c1-2-8(6-10(13)14)7-12-11(15)9-4-3-5-16-9/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)
InChIKeyCIVPBFBUBQCOLI-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(thiolan-2-yl)pentan-1-one
CID 82920307
2-methoxy-3-(thiolane-2-carbonylamino)propanoic acid
CID 106107998
3-[(piperidine-4-carbonylamino)methyl]pentanoic acid
CID 81072442
3-[[(2-aminocyclopentanecarbonyl)amino]methyl]pentanoic acid
CID 81073216
3-[(cyclopentylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069465
3-[(cyclohexylcarbamoylamino)methyl]pentanoic acid
CID 81066653
N-[(2R)-1-hydroxybutan-2-yl]thiolane-2-carboxamide
CID 103920134
3-[(azepane-2-carbonylamino)methyl]pentanoic acid
CID 81072934
3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid
CID 81066101
N-(2-hydroxy-2,3-dimethylpentyl)thiolane-2-carboxamide
CID 111477877
3-[[(2-hydroxycyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 81070037
3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
CID 81065341

Frequently Asked Questions

What is the IUPAC name of 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid (CID 81066125) is 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)C1CCCS1)CC(=O)O.
What is the InChIKey of 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid?
The InChIKey is CIVPBFBUBQCOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-2-8(6-10(13)14)7-12-11(15)9-4-3-5-16-9/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid?
3-[(thiolane-2-carbonylamino)methyl]pentanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thiolane-2-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81066125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).