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

C13H27N3O3 — CID 118056357

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
SMILESC[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-10(6-2-4-8-14)12(17)16-11(13(18)19)7-3-5-9-15/h10-11H,2-9,14-15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyBILKECPXYIMKIP-QWRGUYRKSA-N
MW273.38 g/mol
LogP0.45
Rot. Bonds11

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

(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid (PubChem CID 118056357) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
PubChem CID118056357
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
SMILESC[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-10(6-2-4-8-14)12(17)16-11(13(18)19)7-3-5-9-15/h10-11H,2-9,14-15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyBILKECPXYIMKIP-QWRGUYRKSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid
CID 59111182
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 104684708
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 107825086
(2S)-6-amino-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]hexanoic acid
CID 22804605
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 104685369
(2R)-5-amino-2-[(5-amino-2-methylpentanoyl)amino]-5-oxopentanoic acid
CID 107830220
6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2R)-2-[(5-amino-2-methylpentanoyl)amino]propanoic acid
CID 103868754
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid (CID 118056357) is (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid is C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid?
The InChIKey is BILKECPXYIMKIP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-10(6-2-4-8-14)12(17)16-11(13(18)19)7-3-5-9-15/h10-11H,2-9,14-15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid has a molecular weight of 273.38 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid is sourced from PubChem (CID 118056357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).