2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid

C9H16N2O4S — CID 106110602

IUPAC2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NC1CCSC1)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-15-7(8(12)13)4-10-9(14)11-6-2-3-16-5-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyUHHHMWYDPQMMJF-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.11
Rot. Bonds5

About 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid

2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid (PubChem CID 106110602) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid
PubChem CID106110602
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NC1CCSC1)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-15-7(8(12)13)4-10-9(14)11-6-2-3-16-5-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyUHHHMWYDPQMMJF-UHFFFAOYSA-N
XLogP-0.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopentylcarbamoylamino)-2-methoxypropanoic acid
CID 106108236
1-(2-hydroxypropyl)-3-(thiolan-3-yl)urea
CID 117234419
3-(cyclopent-3-en-1-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110502
3-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-2-methoxypropanoic acid
CID 112753142
2-methoxy-3-[(3-methoxycyclobutyl)carbamoylamino]propanoic acid
CID 106110707
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841463
2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
2-methoxy-3-(thiolane-2-carbonylamino)propanoic acid
CID 106107998
3-[[1-(cyclopropylamino)-1-oxopropan-2-yl]carbamoylamino]-2-methoxypropanoic acid
CID 114144760
2-methoxy-3-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 106110354
3-(2-cyclopropylpropanoylamino)-2-methoxypropanoic acid
CID 106107430
2-methoxy-3-(thian-2-ylmethylcarbamoylamino)propanoic acid
CID 114144741

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid (CID 106110602) is 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid is COC(CNC(=O)NC1CCSC1)C(=O)O.
What is the InChIKey of 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid?
The InChIKey is UHHHMWYDPQMMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-15-7(8(12)13)4-10-9(14)11-6-2-3-16-5-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid?
2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(thiolan-3-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106110602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).