3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid

C8H16N2O4S2 — CID 15763353

IUPAC3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid
SMILESO=C(O)C(S)CNCCNCC(S)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c11-7(12)5(15)3-9-1-2-10-4-6(16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14)
InChIKeyNMRDHZZJZBIUOO-UHFFFAOYSA-N
MW268.36 g/mol
LogP-1.07
Rot. Bonds9

About 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid

3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid (PubChem CID 15763353) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid
PubChem CID15763353
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Name3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid
SMILESO=C(O)C(S)CNCCNCC(S)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c11-7(12)5(15)3-9-1-2-10-4-6(16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14)
InChIKeyNMRDHZZJZBIUOO-UHFFFAOYSA-N
XLogP-1.07
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 5-1.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid (CID 15763353) is 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid is O=C(O)C(S)CNCCNCC(S)C(=O)O.
What is the InChIKey of 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid?
The InChIKey is NMRDHZZJZBIUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c11-7(12)5(15)3-9-1-2-10-4-6(16)8(13)14/h5-6,9-10,15-16H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid?
3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid has a molecular weight of 268.36 g/mol, XLogP of -1.07, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-carboxy-2-sulfanylethyl)amino]ethylamino]-2-sulfanylpropanoic acid is sourced from PubChem (CID 15763353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).