(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid

C14H29N3O3 — CID 118249963

IUPAC(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
SMILESNCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C14H29N3O3/c15-10-6-3-1-2-4-9-13(18)17-12(14(19)20)8-5-7-11-16/h12H,1-11,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyWHUPWWPTYRCJLR-LBPRGKRZSA-N
MW287.40 g/mol
LogP0.98
Rot. Bonds13

About (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid

(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid (PubChem CID 118249963) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
PubChem CID118249963
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
SMILESNCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C14H29N3O3/c15-10-6-3-1-2-4-9-13(18)17-12(14(19)20)8-5-7-11-16/h12H,1-11,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyWHUPWWPTYRCJLR-LBPRGKRZSA-N
XLogP0.98
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.98
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-(8-aminooctanoylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
(2S)-6-amino-2-(6-bromohexanoylamino)hexanoic acid
CID 155319942
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134
8-[[(1S)-4-amino-1-carboxybutyl]amino]-8-oxooctanoic acid
CID 118550149
(2S)-6-amino-2-(4-bromobutanoylamino)hexanoic acid
CID 155319887
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid (CID 118249963) is (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid is NCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid?
The InChIKey is WHUPWWPTYRCJLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H29N3O3/c15-10-6-3-1-2-4-9-13(18)17-12(14(19)20)8-5-7-11-16/h12H,1-11,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid?
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid has a molecular weight of 287.40 g/mol, XLogP of 0.98, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid is sourced from PubChem (CID 118249963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).