3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

C12H22N2O3S — CID 107297553

IUPAC3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NCC1CCSC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-6-9-4-5-18-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZKYHTENEFVZRNZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.54
Rot. Bonds6

About 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid

3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 107297553) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID107297553
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NCC1CCSC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-6-9-4-5-18-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZKYHTENEFVZRNZ-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
CID 103997545
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
CID 80612091
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid (CID 107297553) is 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is CCC(C)C(NC(=O)NCC1CCSC1)C(=O)O.
What is the InChIKey of 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is ZKYHTENEFVZRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-6-9-4-5-18-7-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid?
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107297553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).