(2S,5S)-2,5-diaminohexanedioic acid

C6H12N2O4 — CID 22871875

IUPAC(2S,5S)-2,5-diaminohexanedioic acid
SMILESN[C@@H](CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyKLNKMGPJWOMQTJ-IMJSIDKUSA-N
MW176.17 g/mol
LogP-1.41
Rot. Bonds5

About (2S,5S)-2,5-diaminohexanedioic acid

(2S,5S)-2,5-diaminohexanedioic acid (PubChem CID 22871875) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S,5S)-2,5-diaminohexanedioic acid.

Molecular Properties

Compound Name(2S,5S)-2,5-diaminohexanedioic acid
PubChem CID22871875
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(2S,5S)-2,5-diaminohexanedioic acid
SMILESN[C@@H](CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyKLNKMGPJWOMQTJ-IMJSIDKUSA-N
XLogP-1.41
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2,4-diaminobutanoic acid
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(2S,5R)-2,5-diamino-6-fluorohexanoic acid
CID 89056683
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2S)-2-Amino-4-selanylbutanoic acid
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(2R)-2-amino(311C)pentanoic acid
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2-aminopentanedioic acid
CID 611

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diaminohexanedioic acid?
The IUPAC name of (2S,5S)-2,5-diaminohexanedioic acid (CID 22871875) is (2S,5S)-2,5-diaminohexanedioic acid.
What is the SMILES notation for (2S,5S)-2,5-diaminohexanedioic acid?
The canonical SMILES for (2S,5S)-2,5-diaminohexanedioic acid is N[C@@H](CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,5S)-2,5-diaminohexanedioic acid?
The InChIKey is KLNKMGPJWOMQTJ-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H12N2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1.
What are the key properties of (2S,5S)-2,5-diaminohexanedioic acid?
(2S,5S)-2,5-diaminohexanedioic acid has a molecular weight of 176.17 g/mol, XLogP of -1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-diaminohexanedioic acid is sourced from PubChem (CID 22871875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).