(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid

C9H19NO3 — CID 44817672

IUPAC(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
SMILESCCCCC[C@H](O)[C@@](C)(N)C(=O)O
InChIInChI=1S/C9H19NO3/c1-3-4-5-6-7(11)9(2,10)8(12)13/h7,11H,3-6,10H2,1-2H3,(H,12,13)/t7-,9+/m0/s1
InChIKeyWQXVCJPMLCLWMO-IONNQARKSA-N
MW189.25 g/mol
LogP0.73
Rot. Bonds6

About (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid

(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid (PubChem CID 44817672) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
PubChem CID44817672
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
SMILESCCCCC[C@H](O)[C@@](C)(N)C(=O)O
InChIInChI=1S/C9H19NO3/c1-3-4-5-6-7(11)9(2,10)8(12)13/h7,11H,3-6,10H2,1-2H3,(H,12,13)/t7-,9+/m0/s1
InChIKeyWQXVCJPMLCLWMO-IONNQARKSA-N
XLogP0.73
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid
CID 10834102
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
CID 170434549
2,2,3-trihydroxyheptanoic acid
CID 54223747
(2R,4S)-2-amino-2,4-dimethyldecanoic acid
CID 151104039
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
3-(aminomethyl)-3-methylnonan-4-ol
CID 79137941
3-hydroxy-2,2-dimethylheptanamide
CID 91302287
3-aminohenicosane-3,4-diol
CID 87769820

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid (CID 44817672) is (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid is CCCCC[C@H](O)[C@@](C)(N)C(=O)O.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid?
The InChIKey is WQXVCJPMLCLWMO-IONNQARKSA-N. The full InChI is InChI=1S/C9H19NO3/c1-3-4-5-6-7(11)9(2,10)8(12)13/h7,11H,3-6,10H2,1-2H3,(H,12,13)/t7-,9+/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid?
(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid has a molecular weight of 189.25 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid is sourced from PubChem (CID 44817672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).