2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid

C6H11N3O4S — CID 123492387

IUPAC2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(N)=NSCC(=O)O
InChIInChI=1S/C6H11N3O4S/c1-9(2-4(10)11)6(7)8-14-3-5(12)13/h2-3H2,1H3,(H2,7,8)(H,10,11)(H,12,13)
InChIKeyJIMGSXCWJYFMAG-UHFFFAOYSA-N
MW221.24 g/mol
LogP-0.95
Rot. Bonds5

About 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid

2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid (PubChem CID 123492387) has the molecular formula C6H11N3O4S and a molecular weight of 221.24 g/mol. Its IUPAC name is 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid
PubChem CID123492387
Molecular FormulaC6H11N3O4S
Molecular Weight221.24 g/mol
Exact Mass221.05
IUPAC Name2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(N)=NSCC(=O)O
InChIInChI=1S/C6H11N3O4S/c1-9(2-4(10)11)6(7)8-14-3-5(12)13/h2-3H2,1H3,(H2,7,8)(H,10,11)(H,12,13)
InChIKeyJIMGSXCWJYFMAG-UHFFFAOYSA-N
XLogP-0.95
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(E)-N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]acetic acid
CID 118492963
2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
CID 87453757
2-[[N'-(1-hydroxydodecyl)carbamimidoyl]-methylamino]acetic acid
CID 174516314
2-[dimethylcarbamoyl(methyl)amino]acetic acid
CID 43135260
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
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
ethane;2-[methyl(propanoyl)amino]acetic acid
CID 170570723
2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid
CID 61157104
2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
CID 139530070

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid (CID 123492387) is 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid is CN(CC(=O)O)C(N)=NSCC(=O)O.
What is the InChIKey of 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid?
The InChIKey is JIMGSXCWJYFMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O4S/c1-9(2-4(10)11)6(7)8-14-3-5(12)13/h2-3H2,1H3,(H2,7,8)(H,10,11)(H,12,13).
What are the key properties of 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid?
2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid has a molecular weight of 221.24 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid is sourced from PubChem (CID 123492387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).