4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid

C12H22N2O3S — CID 103063977

IUPAC4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid
SMILESCC(CCNC(=O)NC1CCSC1)CCC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9(2-3-11(15)16)4-6-13-12(17)14-10-5-7-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyCBBFVSIVRYMQNI-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.68
Rot. Bonds7

About 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid

4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid (PubChem CID 103063977) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid
PubChem CID103063977
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid
SMILESCC(CCNC(=O)NC1CCSC1)CCC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-9(2-3-11(15)16)4-6-13-12(17)14-10-5-7-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyCBBFVSIVRYMQNI-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
6-[(3,5-dimethylcyclohexyl)carbamoylamino]-4-methylhexanoic acid
CID 64733713
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841463
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
CID 83145581
4-(thiolan-3-ylamino)pentanoic acid
CID 103062625
1-(2-hydroxypropyl)-3-(thiolan-3-yl)urea
CID 117234419
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297551
4-methyl-4-(thiolan-3-ylcarbamoylamino)pentanoic acid
CID 103063967
3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
CID 122006845
4-hydroxy-N-(thiolan-3-yl)pentanamide
CID 103064924
5-(cyclohexylcarbamoylamino)-4-methylpentanoic acid
CID 82684243
2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid
CID 106110602

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid (CID 103063977) is 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid is CC(CCNC(=O)NC1CCSC1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid?
The InChIKey is CBBFVSIVRYMQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(2-3-11(15)16)4-6-13-12(17)14-10-5-7-18-8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid?
4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 103063977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).