(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate

C13H28N2O5 — CID 87203953

IUPAC(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate
SMILESCC(C)C[C@H](N)[C@@H](O)CC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C8H17NO3.C5H11NO2/c1-5(2)3-6(9)7(10)4-8(11)12;1-6(2,3)4-5(7)8/h5-7,10H,3-4,9H2,1-2H3,(H,11,12);4H2,1-3H3/t6-,7-;/m0./s1
InChIKeyATZWSBHYMJHYLT-LEUCUCNGSA-N
MW292.38 g/mol
LogP-1.36
Rot. Bonds7

About (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate (PubChem CID 87203953) has the molecular formula C13H28N2O5 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate
PubChem CID87203953
Molecular FormulaC13H28N2O5
Molecular Weight292.38 g/mol
Exact Mass292.20
IUPAC Name(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate
SMILESCC(C)C[C@H](N)[C@@H](O)CC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C8H17NO3.C5H11NO2/c1-5(2)3-6(9)7(10)4-8(11)12;1-6(2,3)4-5(7)8/h5-7,10H,3-4,9H2,1-2H3,(H,11,12);4H2,1-3H3/t6-,7-;/m0./s1
InChIKeyATZWSBHYMJHYLT-LEUCUCNGSA-N
XLogP-1.36
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
CID 87404801
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
4-amino-6-methylheptan-3-ol;carbonic acid
CID 88724279
azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
5-amino-2,7-dimethyloctan-4-ol
CID 54358847
CID 135390032
CID 135390032
2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate
CID 155168121
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
butanoic acid;2-(trimethylazaniumyl)acetate
CID 173357806
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate (CID 87203953) is (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate is CC(C)C[C@H](N)[C@@H](O)CC(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is ATZWSBHYMJHYLT-LEUCUCNGSA-N. The full InChI is InChI=1S/C8H17NO3.C5H11NO2/c1-5(2)3-6(9)7(10)4-8(11)12;1-6(2,3)4-5(7)8/h5-7,10H,3-4,9H2,1-2H3,(H,11,12);4H2,1-3H3/t6-,7-;/m0./s1.
What are the key properties of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate?
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 292.38 g/mol, XLogP of -1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 87203953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).