methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

C29H29F3N2O4 — CID 45103094

IUPACmethyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H29F3N2O4/c1-28(2,3)38-27(36)34-24(21-15-17-22(18-16-21)29(30,31)32)25(26(35)37-4)33-23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,34,36)/t24-,25+/m0/s1
InChIKeyRFLGTSBCRYKYKG-LOSJGSFVSA-N
MW526.56 g/mol
LogP6.35
Rot. Bonds7

About methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 45103094) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID45103094
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Namemethyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H29F3N2O4/c1-28(2,3)38-27(36)34-24(21-15-17-22(18-16-21)29(30,31)32)25(26(35)37-4)33-23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,34,36)/t24-,25+/m0/s1
InChIKeyRFLGTSBCRYKYKG-LOSJGSFVSA-N
XLogP6.35
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)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

tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11386802
tert-butyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 102278474
methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate
CID 135002868
methyl (2R)-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-(dipropylamino)-3-phenylpropanoate
CID 135002869
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 72374455
methyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 89527765
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101764159
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 117606332
tert-butyl (2R,3S)-2-(fluoren-9-ylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 117969197
Methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 18518088
Tert-butyl 2-(fluoren-9-ylideneamino)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58202507
(2,2,2-Trifluoroacetyl) 3-[[2-[4-(ethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 88043890

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 45103094) is methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is RFLGTSBCRYKYKG-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-28(2,3)38-27(36)34-24(21-15-17-22(18-16-21)29(30,31)32)25(26(35)37-4)33-23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,24-25H,1-4H3,(H,34,36)/t24-,25+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 526.56 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 45103094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).