2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid

C8H17N3O6S — CID 106110030

IUPAC2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O6S/c1-17-6(7(12)13)5-11-8(14)10-3-2-4-18(9,15)16/h6H,2-5H2,1H3,(H,12,13)(H2,9,15,16)(H2,10,11,14)
InChIKeyPYYUEISVHAEEPO-UHFFFAOYSA-N
MW283.31 g/mol
LogP-1.94
Rot. Bonds8

About 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid

2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid (PubChem CID 106110030) has the molecular formula C8H17N3O6S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid
PubChem CID106110030
Molecular FormulaC8H17N3O6S
Molecular Weight283.31 g/mol
Exact Mass283.08
IUPAC Name2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O6S/c1-17-6(7(12)13)5-11-8(14)10-3-2-4-18(9,15)16/h6H,2-5H2,1H3,(H,12,13)(H2,9,15,16)(H2,10,11,14)
InChIKeyPYYUEISVHAEEPO-UHFFFAOYSA-N
XLogP-1.94
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106110731
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-methoxypropanoic acid
CID 106239007
2-methoxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 106110012
2-methoxy-3-(5-methoxypentylcarbamoylamino)propanoic acid
CID 114144824
2-methyl-5-(3-sulfamoylpropylcarbamoylamino)pentanoic acid
CID 113441245
2-methoxy-N-(3-sulfamoylpropyl)propanamide
CID 115589849
2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid
CID 106110510
2-methoxy-3-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 106110317
3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106110715
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135
2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid
CID 65287573
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid (CID 106110030) is 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid is COC(CNC(=O)NCCCS(N)(=O)=O)C(=O)O.
What is the InChIKey of 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
The InChIKey is PYYUEISVHAEEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O6S/c1-17-6(7(12)13)5-11-8(14)10-3-2-4-18(9,15)16/h6H,2-5H2,1H3,(H,12,13)(H2,9,15,16)(H2,10,11,14).
What are the key properties of 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid?
2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid has a molecular weight of 283.31 g/mol, XLogP of -1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106110030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).