5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid

C13H22N2O4S — CID 80612893

IUPAC5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)NCC1CCCCS1
InChIInChI=1S/C13H22N2O4S/c16-12(17)11-5-4-9(19-11)7-14-13(18)15-8-10-3-1-2-6-20-10/h9-11H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyMHAQUPIDCOKWEP-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.20
Rot. Bonds5

About 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid

5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 80612893) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
PubChem CID80612893
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)O1)NCC1CCCCS1
InChIInChI=1S/C13H22N2O4S/c16-12(17)11-5-4-9(19-11)7-14-13(18)15-8-10-3-1-2-6-20-10/h9-11H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyMHAQUPIDCOKWEP-UHFFFAOYSA-N
XLogP1.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945469
5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide
CID 80600982
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
CID 80601028
5-[(2-ethylsulfinylethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 113495133
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
5-[(cyclohexylmethylamino)methyl]oxolane-2-carboxylic acid
CID 103237849
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80612826
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 114144741

Frequently Asked Questions

What is the IUPAC name of 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid (CID 80612893) is 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid is O=C(NCC1CCC(C(=O)O)O1)NCC1CCCCS1.
What is the InChIKey of 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is MHAQUPIDCOKWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c16-12(17)11-5-4-9(19-11)7-14-13(18)15-8-10-3-1-2-6-20-10/h9-11H,1-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 80612893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).