4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

C12H22N2O3S — CID 107297551

IUPAC4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-9(2-3-11(15)16)6-13-12(17)14-7-10-4-5-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyILVWMZBPFLGZRA-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.54
Rot. Bonds7

About 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 107297551) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID107297551
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NCC1CCSC1
InChIInChI=1S/C12H22N2O3S/c1-9(2-3-11(15)16)6-13-12(17)14-7-10-4-5-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyILVWMZBPFLGZRA-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
5-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 82014093
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297414
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297600
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
3-(thian-3-ylmethylcarbamoylamino)propanoic acid
CID 117235193
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
CID 83145581
4-methyl-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pentanoic acid
CID 106021011
5-phenyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 122012389
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (CID 107297551) is 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is CC(CCC(=O)O)CNC(=O)NCC1CCSC1.
What is the InChIKey of 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is ILVWMZBPFLGZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(2-3-11(15)16)6-13-12(17)14-7-10-4-5-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107297551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).