(2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid

C8H16N2O4S — CID 6852204

IUPAC(2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid
SMILESN[C@@H](CCC[C@@](N)(CS)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4S/c9-5(6(11)12)2-1-3-8(10,4-15)7(13)14/h5,15H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,8+/m0/s1
InChIKeyJQJOKTFYZMEOIW-YLWLKBPMSA-N
MW236.29 g/mol
LogP-0.72
Rot. Bonds7

About (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid

(2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid (PubChem CID 6852204) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid
PubChem CID6852204
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid
SMILESN[C@@H](CCC[C@@](N)(CS)C(=O)O)C(=O)O
InChIInChI=1S/C8H16N2O4S/c9-5(6(11)12)2-1-3-8(10,4-15)7(13)14/h5,15H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,8+/m0/s1
InChIKeyJQJOKTFYZMEOIW-YLWLKBPMSA-N
XLogP-0.72
TPSA126.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid?
The IUPAC name of (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid (CID 6852204) is (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid.
What is the SMILES notation for (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid?
The canonical SMILES for (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid is N[C@@H](CCC[C@@](N)(CS)C(=O)O)C(=O)O.
What is the InChIKey of (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid?
The InChIKey is JQJOKTFYZMEOIW-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H16N2O4S/c9-5(6(11)12)2-1-3-8(10,4-15)7(13)14/h5,15H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,8+/m0/s1.
What are the key properties of (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid?
(2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid has a molecular weight of 236.29 g/mol, XLogP of -0.72, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-diamino-2-(sulfanylmethyl)heptanedioic acid is sourced from PubChem (CID 6852204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).