[(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium

C13H28N3O4+ — CID 141248223

IUPAC[(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)(CC(=O)O)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C13H27N3O4/c1-16(2,3)9-13(20,8-11(17)18)12(19)10(15)6-4-5-7-14/h10,20H,4-9,14-15H2,1-3H3/p+1/t10-,13?/m0/s1
InChIKeyQERHHQSKGGIKQH-NKUHCKNESA-O
MW290.38 g/mol
LogP-1.08
Rot. Bonds10

About [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium

[(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium (PubChem CID 141248223) has the molecular formula C13H28N3O4+ and a molecular weight of 290.38 g/mol. Its IUPAC name is [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium.

Molecular Properties

Compound Name[(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium
PubChem CID141248223
Molecular FormulaC13H28N3O4+
Molecular Weight290.38 g/mol
Exact Mass290.21
IUPAC Name[(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)(CC(=O)O)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C13H27N3O4/c1-16(2,3)9-13(20,8-11(17)18)12(19)10(15)6-4-5-7-14/h10,20H,4-9,14-15H2,1-3H3/p+1/t10-,13?/m0/s1
InChIKeyQERHHQSKGGIKQH-NKUHCKNESA-O
XLogP-1.08
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87671849
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174564034
CID 158432126
CID 158432126
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid
CID 139916200
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
CID 139474804
(2S)-2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxamide
CID 87962960
(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
CID 141082630
4,4,6,10-tetraaminodecan-5-one
CID 126506063
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium?
The IUPAC name of [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium (CID 141248223) is [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium.
What is the SMILES notation for [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium?
The canonical SMILES for [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium is C[N+](C)(C)CC(O)(CC(=O)O)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium?
The InChIKey is QERHHQSKGGIKQH-NKUHCKNESA-O. The full InChI is InChI=1S/C13H27N3O4/c1-16(2,3)9-13(20,8-11(17)18)12(19)10(15)6-4-5-7-14/h10,20H,4-9,14-15H2,1-3H3/p+1/t10-,13?/m0/s1.
What are the key properties of [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium?
[(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium has a molecular weight of 290.38 g/mol, XLogP of -1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4,8-diamino-2-(carboxymethyl)-2-hydroxy-3-oxooctyl]-trimethylazanium is sourced from PubChem (CID 141248223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).