2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid

C8H13NO6S — CID 170200038

IUPAC2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid
SMILESCOSCCC(=O)OCC(NC=O)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-14-16-3-2-7(11)15-4-6(8(12)13)9-5-10/h5-6H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyWWKAMQFTPXEAHK-UHFFFAOYSA-N
MW251.26 g/mol
LogP-0.59
Rot. Bonds9

About 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid

2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid (PubChem CID 170200038) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid.

Molecular Properties

Compound Name2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid
PubChem CID170200038
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid
SMILESCOSCCC(=O)OCC(NC=O)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-14-16-3-2-7(11)15-4-6(8(12)13)9-5-10/h5-6H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyWWKAMQFTPXEAHK-UHFFFAOYSA-N
XLogP-0.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid?
The IUPAC name of 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid (CID 170200038) is 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid.
What is the SMILES notation for 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid?
The canonical SMILES for 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid is COSCCC(=O)OCC(NC=O)C(=O)O.
What is the InChIKey of 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid?
The InChIKey is WWKAMQFTPXEAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-14-16-3-2-7(11)15-4-6(8(12)13)9-5-10/h5-6H,2-4H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid?
2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid has a molecular weight of 251.26 g/mol, XLogP of -0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-3-(3-methoxysulfanylpropanoyloxy)propanoic acid is sourced from PubChem (CID 170200038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).