2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid

C19H25ClF3NO6 — CID 158986273

IUPAC2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1[C@H](NCC(=O)O)[C@H](CCc2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24ClNO4.C2HF3O2/c1-11-10-23-14(8-5-12-3-6-13(18)7-4-12)16(17(11)22-2)19-9-15(20)21;3-2(4,5)1(6)7/h3-4,6-7,11,14,16-17,19H,5,8-10H2,1-2H3,(H,20,21);(H,6,7)/t11-,14-,16+,17-;/m0./s1
InChIKeyVWBZRWCVGVWATE-ZGTYUBDVSA-N
MW455.86 g/mol
LogP3.00
Rot. Bonds7

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

2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 158986273) has the molecular formula C19H25ClF3NO6 and a molecular weight of 455.86 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID158986273
Molecular FormulaC19H25ClF3NO6
Molecular Weight455.86 g/mol
Exact Mass455.13
IUPAC Name2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1[C@H](NCC(=O)O)[C@H](CCc2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24ClNO4.C2HF3O2/c1-11-10-23-14(8-5-12-3-6-13(18)7-4-12)16(17(11)22-2)19-9-15(20)21;3-2(4,5)1(6)7/h3-4,6-7,11,14,16-17,19H,5,8-10H2,1-2H3,(H,20,21);(H,6,7)/t11-,14-,16+,17-;/m0./s1
InChIKeyVWBZRWCVGVWATE-ZGTYUBDVSA-N
XLogP3.00
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is CO[C@@H]1[C@H](NCC(=O)O)[C@H](CCc2ccc(Cl)cc2)OC[C@@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VWBZRWCVGVWATE-ZGTYUBDVSA-N. The full InChI is InChI=1S/C17H24ClNO4.C2HF3O2/c1-11-10-23-14(8-5-12-3-6-13(18)7-4-12)16(17(11)22-2)19-9-15(20)21;3-2(4,5)1(6)7/h3-4,6-7,11,14,16-17,19H,5,8-10H2,1-2H3,(H,20,21);(H,6,7)/t11-,14-,16+,17-;/m0./s1.
What are the key properties of 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.86 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S,5S)-2-[2-(4-chlorophenyl)ethyl]-4-methoxy-5-methyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158986273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).