6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid

C13H27N3O3 — CID 126760734

IUPAC6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
SMILESCCCCC[C@H](N)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-2-3-4-7-10(15)12(17)16-11(13(18)19)8-5-6-9-14/h10-11H,2-9,14-15H2,1H3,(H,16,17)(H,18,19)/t10-,11?/m0/s1
InChIKeyUHHLKAIPJKDJBP-VUWPPUDQSA-N
MW273.38 g/mol
LogP0.59
Rot. Bonds11

About 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid

6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid (PubChem CID 126760734) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
PubChem CID126760734
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
SMILESCCCCC[C@H](N)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-2-3-4-7-10(15)12(17)16-11(13(18)19)8-5-6-9-14/h10-11H,2-9,14-15H2,1H3,(H,16,17)(H,18,19)/t10-,11?/m0/s1
InChIKeyUHHLKAIPJKDJBP-VUWPPUDQSA-N
XLogP0.59
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
CID 24983240
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 175827737
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18308557
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride
CID 11949492
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid (CID 126760734) is 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid is CCCCC[C@H](N)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid?
The InChIKey is UHHLKAIPJKDJBP-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-2-3-4-7-10(15)12(17)16-11(13(18)19)8-5-6-9-14/h10-11H,2-9,14-15H2,1H3,(H,16,17)(H,18,19)/t10-,11?/m0/s1.
What are the key properties of 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid?
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid has a molecular weight of 273.38 g/mol, XLogP of 0.59, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid is sourced from PubChem (CID 126760734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).