(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid

C9H18N2O6S — CID 162161622

IUPAC(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESN[C@@H](CCCC(=O)O)C(=O)O.N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H11NO4.C3H7NO2S/c7-4(6(10)11)2-1-3-5(8)9;4-2(1-7)3(5)6/h4H,1-3,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6)/t4-;2-/m00/s1
InChIKeyZMOFBPLZQFHXML-ZBRNBAAYSA-N
MW282.32 g/mol
LogP-1.02
Rot. Bonds7

About (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid

(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid (PubChem CID 162161622) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid
PubChem CID162161622
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid
SMILESN[C@@H](CCCC(=O)O)C(=O)O.N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H11NO4.C3H7NO2S/c7-4(6(10)11)2-1-3-5(8)9;4-2(1-7)3(5)6/h4H,1-3,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6)/t4-;2-/m00/s1
InChIKeyZMOFBPLZQFHXML-ZBRNBAAYSA-N
XLogP-1.02
TPSA163.94 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-aminohexanedioic acid;hydride
CID 174674537
2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174295124
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87256813
2-amino-3-sulfanylpropanoic acid
CID 21459566
2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid (CID 162161622) is (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid is N[C@@H](CCCC(=O)O)C(=O)O.N[C@@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
The InChIKey is ZMOFBPLZQFHXML-ZBRNBAAYSA-N. The full InChI is InChI=1S/C6H11NO4.C3H7NO2S/c7-4(6(10)11)2-1-3-5(8)9;4-2(1-7)3(5)6/h4H,1-3,7H2,(H,8,9)(H,10,11);2,7H,1,4H2,(H,5,6)/t4-;2-/m00/s1.
What are the key properties of (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid?
(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.02, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 162161622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).