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

C8H18N4O8S2 — CID 87196616

IUPAC1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
SMILESCC(=O)NC(CS(=O)(=O)O)NC(CNCC(N)=O)S(=O)(=O)O
InChIInChI=1S/C8H18N4O8S2/c1-5(13)11-7(4-21(15,16)17)12-8(22(18,19)20)3-10-2-6(9)14/h7-8,10,12H,2-4H2,1H3,(H2,9,14)(H,11,13)(H,15,16,17)(H,18,19,20)
InChIKeyUALLPJSQIQFYEU-UHFFFAOYSA-N
MW362.39 g/mol
LogP-3.79
Rot. Bonds10

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

1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid (PubChem CID 87196616) 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-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
PubChem CID87196616
Molecular FormulaC8H18N4O8S2
Molecular Weight362.39 g/mol
Exact Mass362.06
IUPAC Name1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
SMILESCC(=O)NC(CS(=O)(=O)O)NC(CNCC(N)=O)S(=O)(=O)O
InChIInChI=1S/C8H18N4O8S2/c1-5(13)11-7(4-21(15,16)17)12-8(22(18,19)20)3-10-2-6(9)14/h7-8,10,12H,2-4H2,1H3,(H2,9,14)(H,11,13)(H,15,16,17)(H,18,19,20)
InChIKeyUALLPJSQIQFYEU-UHFFFAOYSA-N
XLogP-3.79
TPSA204.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 5-3.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[carbamoyl(methyl)amino]ethanesulfonic acid
CID 123510520
3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 161312373
[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium
CID 161312374
2-acetamidobutane-1-sulfonic acid
CID 174784866
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 28586640
2-(3-methylbut-3-enylamino)acetamide
CID 114471988
2-methylpropyl 4-[(2-amino-2-oxoethyl)amino]-3-hydroxybutanoate
CID 21279281
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616873
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027
(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid?
The IUPAC name of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid (CID 87196616) is 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid?
The canonical SMILES for 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid is CC(=O)NC(CS(=O)(=O)O)NC(CNCC(N)=O)S(=O)(=O)O.
What is the InChIKey of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid?
The InChIKey is UALLPJSQIQFYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O8S2/c1-5(13)11-7(4-21(15,16)17)12-8(22(18,19)20)3-10-2-6(9)14/h7-8,10,12H,2-4H2,1H3,(H2,9,14)(H,11,13)(H,15,16,17)(H,18,19,20).
What are the key properties of 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid?
1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid has a molecular weight of 362.39 g/mol, XLogP of -3.79, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 87196616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).