2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid

C15H23N5O7S — CID 20579610

IUPAC2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
SMILESNC(N)=NCCOCCOC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H23N5O7S/c16-14(17)18-6-7-26-8-9-27-15(23)19-10-12(13(21)22)20-28(24,25)11-4-2-1-3-5-11/h1-5,12,20H,6-10H2,(H,19,23)(H,21,22)(H4,16,17,18)
InChIKeyYXVGCJIHWWYWDA-UHFFFAOYSA-N
MW417.44 g/mol
LogP-1.57
Rot. Bonds12

About 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid

2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid (PubChem CID 20579610) has the molecular formula C15H23N5O7S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
PubChem CID20579610
Molecular FormulaC15H23N5O7S
Molecular Weight417.44 g/mol
Exact Mass417.13
IUPAC Name2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
SMILESNC(N)=NCCOCCOC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H23N5O7S/c16-14(17)18-6-7-26-8-9-27-15(23)19-10-12(13(21)22)20-28(24,25)11-4-2-1-3-5-11/h1-5,12,20H,6-10H2,(H,19,23)(H,21,22)(H4,16,17,18)
InChIKeyYXVGCJIHWWYWDA-UHFFFAOYSA-N
XLogP-1.57
TPSA195.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid 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-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid (CID 20579610) is 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid is NC(N)=NCCOCCOC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
The InChIKey is YXVGCJIHWWYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O7S/c16-14(17)18-6-7-26-8-9-27-15(23)19-10-12(13(21)22)20-28(24,25)11-4-2-1-3-5-11/h1-5,12,20H,6-10H2,(H,19,23)(H,21,22)(H4,16,17,18).
What are the key properties of 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid?
2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid has a molecular weight of 417.44 g/mol, XLogP of -1.57, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 20579610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).