2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid

C8H15N3O6S2 — CID 54223471

IUPAC2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid
SMILESCC(=O)N(C(=O)CNC(=O)CN)C(S)CS(=O)(=O)O
InChIInChI=1S/C8H15N3O6S2/c1-5(12)11(8(18)4-19(15,16)17)7(14)3-10-6(13)2-9/h8,18H,2-4,9H2,1H3,(H,10,13)(H,15,16,17)
InChIKeyQEFQVCIFYYTPCA-UHFFFAOYSA-N
MW313.36 g/mol
LogP-2.42
Rot. Bonds6

About 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid

2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid (PubChem CID 54223471) has the molecular formula C8H15N3O6S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid
PubChem CID54223471
Molecular FormulaC8H15N3O6S2
Molecular Weight313.36 g/mol
Exact Mass313.04
IUPAC Name2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid
SMILESCC(=O)N(C(=O)CNC(=O)CN)C(S)CS(=O)(=O)O
InChIInChI=1S/C8H15N3O6S2/c1-5(12)11(8(18)4-19(15,16)17)7(14)3-10-6(13)2-9/h8,18H,2-4,9H2,1H3,(H,10,13)(H,15,16,17)
InChIKeyQEFQVCIFYYTPCA-UHFFFAOYSA-N
XLogP-2.42
TPSA146.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid?
The IUPAC name of 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid (CID 54223471) is 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid?
The canonical SMILES for 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid is CC(=O)N(C(=O)CNC(=O)CN)C(S)CS(=O)(=O)O.
What is the InChIKey of 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid?
The InChIKey is QEFQVCIFYYTPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O6S2/c1-5(12)11(8(18)4-19(15,16)17)7(14)3-10-6(13)2-9/h8,18H,2-4,9H2,1H3,(H,10,13)(H,15,16,17).
What are the key properties of 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid?
2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid has a molecular weight of 313.36 g/mol, XLogP of -2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid is sourced from PubChem (CID 54223471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).