2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid

C8H16N2O4S — CID 106340208

IUPAC2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O4S/c1-7(8(11)12)6-9-4-3-5-10-15(2,13)14/h9-10H,1,3-6H2,2H3,(H,11,12)
InChIKeyAQSMHSDRKYAWTB-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.84
Rot. Bonds8

About 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid

2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid (PubChem CID 106340208) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid
PubChem CID106340208
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O4S/c1-7(8(11)12)6-9-4-3-5-10-15(2,13)14/h9-10H,1,3-6H2,2H3,(H,11,12)
InChIKeyAQSMHSDRKYAWTB-UHFFFAOYSA-N
XLogP-0.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid (CID 106340208) is 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid is C=C(CNCCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid?
The InChIKey is AQSMHSDRKYAWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-7(8(11)12)6-9-4-3-5-10-15(2,13)14/h9-10H,1,3-6H2,2H3,(H,11,12).
What are the key properties of 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid?
2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106340208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).