(2S)-2,6-diamino-5-sulfanylhexanoic acid

C6H14N2O2S — CID 87151564

IUPAC(2S)-2,6-diamino-5-sulfanylhexanoic acid
SMILESNCC(S)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2S/c7-3-4(11)1-2-5(8)6(9)10/h4-5,11H,1-3,7-8H2,(H,9,10)/t4?,5-/m0/s1
InChIKeySAAIPOIFVGVZLS-AKGZTFGVSA-N
MW178.26 g/mol
LogP-0.56
Rot. Bonds5

About (2S)-2,6-diamino-5-sulfanylhexanoic acid

(2S)-2,6-diamino-5-sulfanylhexanoic acid (PubChem CID 87151564) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (2S)-2,6-diamino-5-sulfanylhexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-5-sulfanylhexanoic acid
PubChem CID87151564
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name(2S)-2,6-diamino-5-sulfanylhexanoic acid
SMILESNCC(S)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2S/c7-3-4(11)1-2-5(8)6(9)10/h4-5,11H,1-3,7-8H2,(H,9,10)/t4?,5-/m0/s1
InChIKeySAAIPOIFVGVZLS-AKGZTFGVSA-N
XLogP-0.56
TPSA89.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-5-sulfanylhexanoic acid?
The IUPAC name of (2S)-2,6-diamino-5-sulfanylhexanoic acid (CID 87151564) is (2S)-2,6-diamino-5-sulfanylhexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-5-sulfanylhexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-5-sulfanylhexanoic acid is NCC(S)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diamino-5-sulfanylhexanoic acid?
The InChIKey is SAAIPOIFVGVZLS-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H14N2O2S/c7-3-4(11)1-2-5(8)6(9)10/h4-5,11H,1-3,7-8H2,(H,9,10)/t4?,5-/m0/s1.
What are the key properties of (2S)-2,6-diamino-5-sulfanylhexanoic acid?
(2S)-2,6-diamino-5-sulfanylhexanoic acid has a molecular weight of 178.26 g/mol, XLogP of -0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-5-sulfanylhexanoic acid is sourced from PubChem (CID 87151564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).