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

C14H29N3O3 — CID 89408700

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

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

(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid (PubChem CID 89408700) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
PubChem CID89408700
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
SMILESNCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C14H29N3O3/c15-10-6-3-1-2-4-9-13(18)17-11-7-5-8-12(16)14(19)20/h12H,1-11,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyHNTZMVAVOAYBBX-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'}

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Related Compounds

24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
(2S)-2-amino-5-(3-aminopropanoylamino)pentanoic acid
CID 87358658
(2S)-2-amino-5-[3-(4-aminobutylamino)propylamino]-5-oxopentanoic acid
CID 54491991
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid (CID 89408700) is (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid is NCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid?
The InChIKey is HNTZMVAVOAYBBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H29N3O3/c15-10-6-3-1-2-4-9-13(18)17-11-7-5-8-12(16)14(19)20/h12H,1-11,15-16H2,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid?
(2S)-2-amino-6-(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)-2-amino-6-(8-aminooctanoylamino)hexanoic acid is sourced from PubChem (CID 89408700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).