2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate

C7H13N2O3S- — CID 174649622

IUPAC2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate
SMILESC=C(C)C(=O)NCC(N)CS(=O)[O-]
InChIInChI=1S/C7H14N2O3S/c1-5(2)7(10)9-3-6(8)4-13(11)12/h6H,1,3-4,8H2,2H3,(H,9,10)(H,11,12)/p-1
InChIKeyMCANUBVXSHPCGV-UHFFFAOYSA-M
MW205.26 g/mol
LogP-1.11
Rot. Bonds5

About 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate

2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate (PubChem CID 174649622) has the molecular formula C7H13N2O3S- and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate.

Molecular Properties

Compound Name2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate
PubChem CID174649622
Molecular FormulaC7H13N2O3S-
Molecular Weight205.26 g/mol
Exact Mass205.07
IUPAC Name2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate
SMILESC=C(C)C(=O)NCC(N)CS(=O)[O-]
InChIInChI=1S/C7H14N2O3S/c1-5(2)7(10)9-3-6(8)4-13(11)12/h6H,1,3-4,8H2,2H3,(H,9,10)(H,11,12)/p-1
InChIKeyMCANUBVXSHPCGV-UHFFFAOYSA-M
XLogP-1.11
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate?
The IUPAC name of 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate (CID 174649622) is 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate.
What is the SMILES notation for 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate?
The canonical SMILES for 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate is C=C(C)C(=O)NCC(N)CS(=O)[O-].
What is the InChIKey of 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate?
The InChIKey is MCANUBVXSHPCGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N2O3S/c1-5(2)7(10)9-3-6(8)4-13(11)12/h6H,1,3-4,8H2,2H3,(H,9,10)(H,11,12)/p-1.
What are the key properties of 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate?
2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate has a molecular weight of 205.26 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate is sourced from PubChem (CID 174649622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).