2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid

C20H36F3NO6 — CID 162092993

IUPAC2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H35NO4.C2HF3O2/c1-4-5-6-7-8-9-10-11-15-17(19-12-16(20)21)18(22-3)14(2)13-23-15;3-2(4,5)1(6)7/h14-15,17-19H,4-13H2,1-3H3,(H,20,21);(H,6,7)/t14-,15-,17+,18+;/m0./s1
InChIKeyVAIVHLPUNWXZLO-QCFJNHAPSA-N
MW443.50 g/mol
LogP3.85
Rot. Bonds12

About 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 162092993) has the molecular formula C20H36F3NO6 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID162092993
Molecular FormulaC20H36F3NO6
Molecular Weight443.50 g/mol
Exact Mass443.25
IUPAC Name2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H35NO4.C2HF3O2/c1-4-5-6-7-8-9-10-11-15-17(19-12-16(20)21)18(22-3)14(2)13-23-15;3-2(4,5)1(6)7/h14-15,17-19H,4-13H2,1-3H3,(H,20,21);(H,6,7)/t14-,15-,17+,18+;/m0./s1
InChIKeyVAIVHLPUNWXZLO-QCFJNHAPSA-N
XLogP3.85
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid
CID 152632683
(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol
CID 57068245
1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one
CID 10945521
3-methyl-2-pentyloxetane
CID 20557182
2-(heptoxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 19699711
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
pentane;2,2,2-trifluoroacetic acid
CID 161039566
(2S)-3,3,3-trifluoro-N-[(3S,4S,5S)-4-hydroxy-5-tetradecyloxolan-3-yl]-2-methoxy-2-phenylpropanamide
CID 23244090
octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
docosanoic acid;2-methyloxirane
CID 159912767

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 162092993) is 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is CCCCCCCCC[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1NCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VAIVHLPUNWXZLO-QCFJNHAPSA-N. The full InChI is InChI=1S/C18H35NO4.C2HF3O2/c1-4-5-6-7-8-9-10-11-15-17(19-12-16(20)21)18(22-3)14(2)13-23-15;3-2(4,5)1(6)7/h14-15,17-19H,4-13H2,1-3H3,(H,20,21);(H,6,7)/t14-,15-,17+,18+;/m0./s1.
What are the key properties of 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 443.50 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162092993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).