[(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid

C22H32F3NO6 — CID 67673374

IUPAC[(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(CC[C@H](N)C(=O)O[C@@H]2COC[C@@H](C)[C@@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO4.C2HF3O2/c1-4-5-15-6-8-16(9-7-15)10-11-17(21)20(22)25-18-13-24-12-14(2)19(18)23-3;3-2(4,5)1(6)7/h6-9,14,17-19H,4-5,10-13,21H2,1-3H3;(H,6,7)/t14-,17+,18-,19+;/m1./s1
InChIKeyXXXZJYHKZHLYLA-WLMYJANSSA-N
MW463.49 g/mol
LogP3.13
Rot. Bonds8

About [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid

[(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid (PubChem CID 67673374) has the molecular formula C22H32F3NO6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid
PubChem CID67673374
Molecular FormulaC22H32F3NO6
Molecular Weight463.49 g/mol
Exact Mass463.22
IUPAC Name[(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(CC[C@H](N)C(=O)O[C@@H]2COC[C@@H](C)[C@@H]2OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO4.C2HF3O2/c1-4-5-15-6-8-16(9-7-15)10-11-17(21)20(22)25-18-13-24-12-14(2)19(18)23-3;3-2(4,5)1(6)7/h6-9,14,17-19H,4-5,10-13,21H2,1-3H3;(H,6,7)/t14-,17+,18-,19+;/m1./s1
InChIKeyXXXZJYHKZHLYLA-WLMYJANSSA-N
XLogP3.13
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 138987643
CID 138987643
CID 11362911
CID 11362911
CID 3372676
CID 3372676
CID 22856035
CID 22856035
CID 24859877
CID 24859877
CID 56986121
CID 56986121
CID 59552622
CID 59552622
CID 66940094
CID 66940094
CID 66940096
CID 66940096
CID 67673951
CID 67673951
CID 67674249
CID 67674249
CID 67804836
CID 67804836

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid (CID 67673374) is [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid is CCCc1ccc(CC[C@H](N)C(=O)O[C@@H]2COC[C@@H](C)[C@@H]2OC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is XXXZJYHKZHLYLA-WLMYJANSSA-N. The full InChI is InChI=1S/C20H31NO4.C2HF3O2/c1-4-5-15-6-8-16(9-7-15)10-11-17(21)20(22)25-18-13-24-12-14(2)19(18)23-3;3-2(4,5)1(6)7/h6-9,14,17-19H,4-5,10-13,21H2,1-3H3;(H,6,7)/t14-,17+,18-,19+;/m1./s1.
What are the key properties of [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid?
[(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 463.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-methoxy-5-methyloxan-3-yl] (2S)-2-amino-4-(4-propylphenyl)butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67673374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).