2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid

C6H13N3O5S2 — CID 118492963

IUPAC2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid
SMILESCN(CC(=O)O)/C(N)=N/SCCS(=O)(=O)O
InChIInChI=1S/C6H13N3O5S2/c1-9(4-5(10)11)6(7)8-15-2-3-16(12,13)14/h2-4H2,1H3,(H2,7,8)(H,10,11)(H,12,13,14)
InChIKeyXXWQVOKQOWMNHJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP-1.15
Rot. Bonds6

About 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid

2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid (PubChem CID 118492963) has the molecular formula C6H13N3O5S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid
PubChem CID118492963
Molecular FormulaC6H13N3O5S2
Molecular Weight271.32 g/mol
Exact Mass271.03
IUPAC Name2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid
SMILESCN(CC(=O)O)/C(N)=N/SCCS(=O)(=O)O
InChIInChI=1S/C6H13N3O5S2/c1-9(4-5(10)11)6(7)8-15-2-3-16(12,13)14/h2-4H2,1H3,(H2,7,8)(H,10,11)(H,12,13,14)
InChIKeyXXWQVOKQOWMNHJ-UHFFFAOYSA-N
XLogP-1.15
TPSA133.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid
CID 123492387
2-[methyl-(N'-methylcarbamimidoyl)amino]ethanesulfonic acid
CID 174323416
2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
CID 87453757
2-(diaminomethylidenecarbamoylsulfanyl)ethanesulfonic acid
CID 155896117
2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
CID 174516314
2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173060806
2-[dimethylcarbamoyl(methyl)amino]acetic acid
CID 43135260
2-[amino(propan-2-yl)amino]acetic acid
CID 10887948
2-[carboxymethyl(methyl)amino]-2-oxoacetic acid
CID 14985601
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
2-[(2-aminoacetyl)-methylamino]acetic acid;hydrochloride
CID 87629075

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid (CID 118492963) is 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid is CN(CC(=O)O)/C(N)=N/SCCS(=O)(=O)O.
What is the InChIKey of 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid?
The InChIKey is XXWQVOKQOWMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O5S2/c1-9(4-5(10)11)6(7)8-15-2-3-16(12,13)14/h2-4H2,1H3,(H2,7,8)(H,10,11)(H,12,13,14).
What are the key properties of 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid?
2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid has a molecular weight of 271.32 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid is sourced from PubChem (CID 118492963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).