1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid

C8H18N4O8S2 — CID 123510520

IUPAC1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid
SMILESCC(=O)NC(CS(=O)(=O)O)NC(CN(C)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C8H18N4O8S2/c1-5(13)10-6(4-21(15,16)17)11-7(22(18,19)20)3-12(2)8(9)14/h6-7,11H,3-4H2,1-2H3,(H2,9,14)(H,10,13)(H,15,16,17)(H,18,19,20)
InChIKeyOEGZTXSUZLPCPM-UHFFFAOYSA-N
MW362.39 g/mol
LogP-2.85
Rot. Bonds8

About 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid

1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid (PubChem CID 123510520) has the molecular formula C8H18N4O8S2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid
PubChem CID123510520
Molecular FormulaC8H18N4O8S2
Molecular Weight362.39 g/mol
Exact Mass362.06
IUPAC Name1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid
SMILESCC(=O)NC(CS(=O)(=O)O)NC(CN(C)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C8H18N4O8S2/c1-5(13)10-6(4-21(15,16)17)11-7(22(18,19)20)3-12(2)8(9)14/h6-7,11H,3-4H2,1-2H3,(H2,9,14)(H,10,13)(H,15,16,17)(H,18,19,20)
InChIKeyOEGZTXSUZLPCPM-UHFFFAOYSA-N
XLogP-2.85
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-2.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
CID 87196616
2-acetamidobutane-1-sulfonic acid
CID 174784866
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
3,3-diacetamidopropyl(methyl)carbamic acid
CID 175307783
1-methyl-1-(2-methylprop-2-enyl)urea
CID 115964716
2-acetamido-N-(2-hydroxypropyl)-N,3-dimethylbutanamide
CID 62334399
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
methyl 2-acetamido-3-[methyl(propan-2-yl)amino]propanoate
CID 65442241
2-aminoacetic acid;3-(dimethylamino)-2-hydroxypropane-1-sulfonic acid
CID 175306062
(2R)-2-methyl-3-[(2-methyl-4-oxopentan-3-yl)amino]-3-oxopropane-1-sulfonic acid
CID 163496429
(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
1-ethyl-1-methylurea
CID 3032104

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid (CID 123510520) is 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid is CC(=O)NC(CS(=O)(=O)O)NC(CN(C)C(N)=O)S(=O)(=O)O.
What is the InChIKey of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid?
The InChIKey is OEGZTXSUZLPCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O8S2/c1-5(13)10-6(4-21(15,16)17)11-7(22(18,19)20)3-12(2)8(9)14/h6-7,11H,3-4H2,1-2H3,(H2,9,14)(H,10,13)(H,15,16,17)(H,18,19,20).
What are the key properties of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid?
1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid has a molecular weight of 362.39 g/mol, XLogP of -2.85, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetamido-2-sulfoethyl)amino]-2-[carbamoyl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 123510520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).