(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid

C9H19N3O4 — CID 141082630

IUPAC(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
SMILESNCCCC[C@H](N)C(=O)[C@](N)(CO)C(=O)O
InChIInChI=1S/C9H19N3O4/c10-4-2-1-3-6(11)7(14)9(12,5-13)8(15)16/h6,13H,1-5,10-12H2,(H,15,16)/t6-,9+/m0/s1
InChIKeyVUNVESOTKAFOOX-IMTBSYHQSA-N
MW233.27 g/mol
LogP-2.21
Rot. Bonds8

About (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid

(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid (PubChem CID 141082630) has the molecular formula C9H19N3O4 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid.

Molecular Properties

Compound Name(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
PubChem CID141082630
Molecular FormulaC9H19N3O4
Molecular Weight233.27 g/mol
Exact Mass233.14
IUPAC Name(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
SMILESNCCCC[C@H](N)C(=O)[C@](N)(CO)C(=O)O
InChIInChI=1S/C9H19N3O4/c10-4-2-1-3-6(11)7(14)9(12,5-13)8(15)16/h6,13H,1-5,10-12H2,(H,15,16)/t6-,9+/m0/s1
InChIKeyVUNVESOTKAFOOX-IMTBSYHQSA-N
XLogP-2.21
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
4,4,6,10-tetraaminodecan-5-one
CID 126506063
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2,13-diaminotridecanoic acid
CID 141414897

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid?
The IUPAC name of (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid (CID 141082630) is (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid.
What is the SMILES notation for (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid?
The canonical SMILES for (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid is NCCCC[C@H](N)C(=O)[C@](N)(CO)C(=O)O.
What is the InChIKey of (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid?
The InChIKey is VUNVESOTKAFOOX-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H19N3O4/c10-4-2-1-3-6(11)7(14)9(12,5-13)8(15)16/h6,13H,1-5,10-12H2,(H,15,16)/t6-,9+/m0/s1.
What are the key properties of (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid?
(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid has a molecular weight of 233.27 g/mol, XLogP of -2.21, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid is sourced from PubChem (CID 141082630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).