(2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid

C12H22F3NO3 — CID 11098102

IUPAC(2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid
SMILESCCCCCCCC[C@](O)([C@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-2-3-4-5-6-7-8-11(19,12(13,14)15)9(16)10(17)18/h9,19H,2-8,16H2,1H3,(H,17,18)/t9-,11+/m1/s1
InChIKeyXITZANYRXPOHMQ-KOLCDFICSA-N
MW285.31 g/mol
LogP2.44
Rot. Bonds9

About (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid

(2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid (PubChem CID 11098102) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid
PubChem CID11098102
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Name(2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid
SMILESCCCCCCCC[C@](O)([C@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3/c1-2-3-4-5-6-7-8-11(19,12(13,14)15)9(16)10(17)18/h9,19H,2-8,16H2,1H3,(H,17,18)/t9-,11+/m1/s1
InChIKeyXITZANYRXPOHMQ-KOLCDFICSA-N
XLogP2.44
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.44
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-3,3-dibutylheptanoic acid
CID 141318233
2-(2-methyltridecan-2-yl)propanedioic acid
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(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
CID 139819662
4-hexyl-3-(trifluoromethyl)decan-3-ol
CID 155261685
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,2-difluoroheptanoic acid
CID 14928309
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid (CID 11098102) is (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid is CCCCCCCC[C@](O)([C@H](N)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid?
The InChIKey is XITZANYRXPOHMQ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-2-3-4-5-6-7-8-11(19,12(13,14)15)9(16)10(17)18/h9,19H,2-8,16H2,1H3,(H,17,18)/t9-,11+/m1/s1.
What are the key properties of (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid?
(2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid has a molecular weight of 285.31 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-hydroxy-3-(trifluoromethyl)undecanoic acid is sourced from PubChem (CID 11098102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).