3-(thian-3-ylmethylcarbamoylamino)propanoic acid

C10H18N2O3S — CID 117235193

IUPAC3-(thian-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCCSC1
InChIInChI=1S/C10H18N2O3S/c13-9(14)3-4-11-10(15)12-6-8-2-1-5-16-7-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)
InChIKeyNITUBCLHOKIRMI-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.90
Rot. Bonds5

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

3-(thian-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 117235193) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(thian-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(thian-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID117235193
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-(thian-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCCSC1
InChIInChI=1S/C10H18N2O3S/c13-9(14)3-4-11-10(15)12-6-8-2-1-5-16-7-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)
InChIKeyNITUBCLHOKIRMI-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297414
1-(azetidin-3-ylmethyl)-3-(thian-3-ylmethyl)urea
CID 117235168
3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
CID 122018096
4-[[2-(thian-3-yl)acetyl]amino]butanoic acid
CID 110837502
4-methyl-5-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297551
4-(cycloheptylmethylcarbamoylamino)butanoic acid
CID 122016431
3-[(3,3-difluorocycloheptyl)methylcarbamoylamino]propanoic acid
CID 122015022
3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
CID 117234624
7-(cyclohexylmethylcarbamoylamino)heptanoic acid
CID 61197262
4-methyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297600
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615

Frequently Asked Questions

What is the IUPAC name of 3-(thian-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(thian-3-ylmethylcarbamoylamino)propanoic acid (CID 117235193) is 3-(thian-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(thian-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(thian-3-ylmethylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)NCC1CCCSC1.
What is the InChIKey of 3-(thian-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is NITUBCLHOKIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c13-9(14)3-4-11-10(15)12-6-8-2-1-5-16-7-8/h8H,1-7H2,(H,13,14)(H2,11,12,15).
What are the key properties of 3-(thian-3-ylmethylcarbamoylamino)propanoic acid?
3-(thian-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 117235193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).