2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid

C8H16N2O10S2 — CID 11003002

IUPAC2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)NCCNC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O10S2/c11-7(12)5(3-21(15,16)17)9-1-2-10-6(8(13)14)4-22(18,19)20/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyBWIZYBYSDZBUOB-UHFFFAOYSA-N
MW364.35 g/mol
LogP-3.15
Rot. Bonds11

About 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid

2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid (PubChem CID 11003002) has the molecular formula C8H16N2O10S2 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid
PubChem CID11003002
Molecular FormulaC8H16N2O10S2
Molecular Weight364.35 g/mol
Exact Mass364.02
IUPAC Name2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid
SMILESO=C(O)C(CS(=O)(=O)O)NCCNC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O10S2/c11-7(12)5(3-21(15,16)17)9-1-2-10-6(8(13)14)4-22(18,19)20/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyBWIZYBYSDZBUOB-UHFFFAOYSA-N
XLogP-3.15
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid?
The IUPAC name of 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid (CID 11003002) is 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid is O=C(O)C(CS(=O)(=O)O)NCCNC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid?
The InChIKey is BWIZYBYSDZBUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O10S2/c11-7(12)5(3-21(15,16)17)9-1-2-10-6(8(13)14)4-22(18,19)20/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid?
2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid has a molecular weight of 364.35 g/mol, XLogP of -3.15, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-carboxy-2-sulfoethyl)amino]ethylamino]-3-sulfopropanoic acid is sourced from PubChem (CID 11003002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).