methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate

C23H26F3NO5 — CID 69009652

IUPACmethyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate
SMILESCOC(=O)C[C@H](OC(C)C)c1cccc(CNC(=O)OCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H26F3NO5/c1-15(2)32-20(12-21(28)30-3)18-6-4-5-17(11-18)13-27-22(29)31-14-16-7-9-19(10-8-16)23(24,25)26/h4-11,15,20H,12-14H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyGKIHDORAFFTTFZ-FQEVSTJZSA-N
MW453.46 g/mol
LogP5.16
Rot. Bonds9

About methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate

methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate (PubChem CID 69009652) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate
PubChem CID69009652
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Namemethyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate
SMILESCOC(=O)C[C@H](OC(C)C)c1cccc(CNC(=O)OCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H26F3NO5/c1-15(2)32-20(12-21(28)30-3)18-6-4-5-17(11-18)13-27-22(29)31-14-16-7-9-19(10-8-16)23(24,25)26/h4-11,15,20H,12-14H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyGKIHDORAFFTTFZ-FQEVSTJZSA-N
XLogP5.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 69006498
(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 69006653
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
2,2,2-trifluoroethyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 61382588
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
methyl (2S)-2-propan-2-yloxy-3-[3-[(E)-[4-(trifluoromethyl)phenyl]methoxycarbonyliminomethyl]phenyl]propanoate
CID 142193288
methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
CID 134162244
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 61382490

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate?
The IUPAC name of methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate (CID 69009652) is methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate is COC(=O)C[C@H](OC(C)C)c1cccc(CNC(=O)OCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate?
The InChIKey is GKIHDORAFFTTFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-15(2)32-20(12-21(28)30-3)18-6-4-5-17(11-18)13-27-22(29)31-14-16-7-9-19(10-8-16)23(24,25)26/h4-11,15,20H,12-14H2,1-3H3,(H,27,29)/t20-/m0/s1.
What are the key properties of methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate?
methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate has a molecular weight of 453.46 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 69009652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).