2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid

C11H20N2O4S — CID 114144741

IUPAC2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCC1CCCCS1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-17-9(10(14)15)7-13-11(16)12-6-8-4-2-3-5-18-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyVOHQDRQABULZCC-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.67
Rot. Bonds6

About 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid

2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 114144741) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID114144741
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCC1CCCCS1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-17-9(10(14)15)7-13-11(16)12-6-8-4-2-3-5-18-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyVOHQDRQABULZCC-UHFFFAOYSA-N
XLogP0.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 106110354
2-methoxy-3-(thiolane-2-carbonylamino)propanoic acid
CID 106107998
(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
CID 80612091
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
3-(cyclopentylcarbamoylamino)-2-methoxypropanoic acid
CID 106108236
2-methoxy-3-[(3-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 106110718
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
2-methoxy-3-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 106110630
2-methoxy-3-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 114144666
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
4-methoxy-2-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80586596
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid (CID 114144741) is 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid is COC(CNC(=O)NCC1CCCCS1)C(=O)O.
What is the InChIKey of 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is VOHQDRQABULZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-9(10(14)15)7-13-11(16)12-6-8-4-2-3-5-18-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid?
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 114144741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).