3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid

C9H16N2O3S — CID 107297506

IUPAC3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCSC1
InChIInChI=1S/C9H16N2O3S/c12-8(13)1-3-10-9(14)11-5-7-2-4-15-6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyMRFYFYZKEDTYCJ-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.51
Rot. Bonds5

About 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid

3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 107297506) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID107297506
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCSC1
InChIInChI=1S/C9H16N2O3S/c12-8(13)1-3-10-9(14)11-5-7-2-4-15-6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyMRFYFYZKEDTYCJ-UHFFFAOYSA-N
XLogP0.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-3-ylmethylcarbamoylamino)propanoic acid
CID 117235193
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297414
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297551
4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297600
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
5-(thiolan-3-ylmethylamino)pentanoic acid
CID 107296968
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
3-chloro-N-(thiolan-3-ylmethylcarbamoyl)propanamide
CID 107297678
3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
CID 117234624
1-[(thiolan-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 107297586
N-(thiolan-3-ylmethyl)butanamide
CID 107298413

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid (CID 107297506) is 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)NCC1CCSC1.
What is the InChIKey of 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is MRFYFYZKEDTYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c12-8(13)1-3-10-9(14)11-5-7-2-4-15-6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14).
What are the key properties of 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid?
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 232.30 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107297506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).