2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid

C28H44F3NO7 — CID 159843223

IUPAC2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@@H](OCCCc2ccccc2)[C@@H](OC)[C@@H]1NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H43NO5.C2HF3O2/c1-3-4-5-6-7-8-12-17-22-25(27-19-24(28)29)26(30-2)23(20-32-22)31-18-13-16-21-14-10-9-11-15-21;3-2(4,5)1(6)7/h9-11,14-15,22-23,25-27H,3-8,12-13,16-20H2,1-2H3,(H,28,29);(H,6,7)/t22-,23+,25+,26+;/m0./s1
InChIKeyQQGJBOUDNVLRRY-DUSMGPJASA-N
MW563.65 g/mol
LogP5.24
Rot. Bonds17

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

2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 159843223) has the molecular formula C28H44F3NO7 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID159843223
Molecular FormulaC28H44F3NO7
Molecular Weight563.65 g/mol
Exact Mass563.31
IUPAC Name2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@@H](OCCCc2ccccc2)[C@@H](OC)[C@@H]1NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H43NO5.C2HF3O2/c1-3-4-5-6-7-8-12-17-22-25(27-19-24(28)29)26(30-2)23(20-32-22)31-18-13-16-21-14-10-9-11-15-21;3-2(4,5)1(6)7/h9-11,14-15,22-23,25-27H,3-8,12-13,16-20H2,1-2H3,(H,28,29);(H,6,7)/t22-,23+,25+,26+;/m0./s1
InChIKeyQQGJBOUDNVLRRY-DUSMGPJASA-N
XLogP5.24
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090809
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 67361023
[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
CID 67672470
[(3R)-oxan-3-yl] 2-[[(4S,5R)-4-methoxy-5-phenylmethoxynon-1-en-2-yl]amino]acetate;2,2,2-trifluoroacetic acid
CID 67673484
[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl] 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 67674249
(2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid
CID 142755540
2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 158986273
(2S,3S)-4-[(2S,3S,4R)-3,4-dihydroxy-2-[[1,1,1-trifluoro-12-(4-fluorophenyl)dodecan-2-yl]amino]octadecoxy]butane-1,2,3-triol
CID 170682714
2-Benzylmorpholine;2,2,2-trifluoroacetic acid
CID 173064628
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-8,8,8-trifluoro-7-oxooctanoic acid
CID 25097649
[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate
CID 67672471
[2-Hydroxy-1-[(1-hydroxy-4-phenylbutan-2-yl)amino]hexan-2-yl] 2,2,2-trifluoroacetate
CID 73947478

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 159843223) is 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is CCCCCCCCC[C@@H]1OC[C@@H](OCCCc2ccccc2)[C@@H](OC)[C@@H]1NCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QQGJBOUDNVLRRY-DUSMGPJASA-N. The full InChI is InChI=1S/C26H43NO5.C2HF3O2/c1-3-4-5-6-7-8-12-17-22-25(27-19-24(28)29)26(30-2)23(20-32-22)31-18-13-16-21-14-10-9-11-15-21;3-2(4,5)1(6)7/h9-11,14-15,22-23,25-27H,3-8,12-13,16-20H2,1-2H3,(H,28,29);(H,6,7)/t22-,23+,25+,26+;/m0./s1.
What are the key properties of 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 563.65 g/mol, XLogP of 5.24, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159843223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).