2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid

C14H23N5O7S — CID 87550202

IUPAC2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid
SMILESO=S(=O)(O)O.ONCCc1c[nH]c2ccccc12.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C10H12N2O.C4H9N3O2.H2O4S/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h1-4,7,11-13H,5-6H2;2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4)
InChIKeyAYZKJKHPRITAGQ-UHFFFAOYSA-N
MW405.43 g/mol
LogP-0.07
Rot. Bonds5

About 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid

2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid (PubChem CID 87550202) has the molecular formula C14H23N5O7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid
PubChem CID87550202
Molecular FormulaC14H23N5O7S
Molecular Weight405.43 g/mol
Exact Mass405.13
IUPAC Name2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid
SMILESO=S(=O)(O)O.ONCCc1c[nH]c2ccccc12.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C10H12N2O.C4H9N3O2.H2O4S/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h1-4,7,11-13H,5-6H2;2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4)
InChIKeyAYZKJKHPRITAGQ-UHFFFAOYSA-N
XLogP-0.07
TPSA213.06 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]acetic acid
CID 24707532
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride
CID 57366284
3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110343313
N-carbamoyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 123961243
3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzamide
CID 110295882
1-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 86812869
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
1-N'-[2-(dimethylamino)ethyl]-1-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108973434
N'-butyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methyloxamide
CID 108528550

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid (CID 87550202) is 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid is O=S(=O)(O)O.ONCCc1c[nH]c2ccccc12.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid?
The InChIKey is AYZKJKHPRITAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C4H9N3O2.H2O4S/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h1-4,7,11-13H,5-6H2;2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4).
What are the key properties of 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid?
2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid has a molecular weight of 405.43 g/mol, XLogP of -0.07, 5 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]acetic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine;sulfuric acid is sourced from PubChem (CID 87550202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).