2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate

C4H10N2O5S2 — CID 21268895

IUPAC2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate
SMILESNCC(=O)NCCSOS(=O)(=O)O
InChIInChI=1S/C4H10N2O5S2/c5-3-4(7)6-1-2-12-11-13(8,9)10/h1-3,5H2,(H,6,7)(H,8,9,10)
InChIKeyKXNIMPABHORBJD-UHFFFAOYSA-N
MW230.27 g/mol
LogP-1.47
Rot. Bonds6

About 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate

2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate (PubChem CID 21268895) has the molecular formula C4H10N2O5S2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate
PubChem CID21268895
Molecular FormulaC4H10N2O5S2
Molecular Weight230.27 g/mol
Exact Mass230.00
IUPAC Name2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate
SMILESNCC(=O)NCCSOS(=O)(=O)O
InChIInChI=1S/C4H10N2O5S2/c5-3-4(7)6-1-2-12-11-13(8,9)10/h1-3,5H2,(H,6,7)(H,8,9,10)
InChIKeyKXNIMPABHORBJD-UHFFFAOYSA-N
XLogP-1.47
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate?
The IUPAC name of 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate (CID 21268895) is 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate?
The canonical SMILES for 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate is NCC(=O)NCCSOS(=O)(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate?
The InChIKey is KXNIMPABHORBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O5S2/c5-3-4(7)6-1-2-12-11-13(8,9)10/h1-3,5H2,(H,6,7)(H,8,9,10).
What are the key properties of 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate?
2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate has a molecular weight of 230.27 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]ethylsulfanyl hydrogen sulfate is sourced from PubChem (CID 21268895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).