methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate

C31H30F6N2O2 — CID 135002868

IUPACmethyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate
SMILESC=CCN(CC=C)C(c1ccccc1)[C@@H](NC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C31H30F6N2O2/c1-4-19-39(20-5-2)28(23-9-7-6-8-10-23)27(29(40)41-3)38-26(21-11-15-24(16-12-21)30(32,33)34)22-13-17-25(18-14-22)31(35,36)37/h4-18,26-28,38H,1-2,19-20H2,3H3/t27-,28?/m1/s1
InChIKeyXGQKMHRSIRNPRN-QXPUDEPPSA-N
MW576.58 g/mol
LogP7.36
Rot. Bonds12

About methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate

methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate (PubChem CID 135002868) has the molecular formula C31H30F6N2O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate
PubChem CID135002868
Molecular FormulaC31H30F6N2O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Namemethyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate
SMILESC=CCN(CC=C)C(c1ccccc1)[C@@H](NC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C31H30F6N2O2/c1-4-19-39(20-5-2)28(23-9-7-6-8-10-23)27(29(40)41-3)38-26(21-11-15-24(16-12-21)30(32,33)34)22-13-17-25(18-14-22)31(35,36)37/h4-18,26-28,38H,1-2,19-20H2,3H3/t27-,28?/m1/s1
InChIKeyXGQKMHRSIRNPRN-QXPUDEPPSA-N
XLogP7.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
[(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
CID 162924031
Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
CID 66638819
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
CID 12951911
methyl (2R,3S)-2-(benzhydrylideneamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 45103094
Methyl 2-(dibenzylamino)-3-(3-fluorophenyl)propanoate
CID 72707699
Ethyl 1-benzyl-2-fluoro-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 101520613
(2S)-2-benzyl-3,3,3-trifluoro-2-[[(1R)-2-methoxy-1-phenylethyl]amino]propanoic acid
CID 101959272
methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 134918546
methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate
CID 134918579

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate (CID 135002868) is methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate is C=CCN(CC=C)C(c1ccccc1)[C@@H](NC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate?
The InChIKey is XGQKMHRSIRNPRN-QXPUDEPPSA-N. The full InChI is InChI=1S/C31H30F6N2O2/c1-4-19-39(20-5-2)28(23-9-7-6-8-10-23)27(29(40)41-3)38-26(21-11-15-24(16-12-21)30(32,33)34)22-13-17-25(18-14-22)31(35,36)37/h4-18,26-28,38H,1-2,19-20H2,3H3/t27-,28?/m1/s1.
What are the key properties of methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate?
methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate has a molecular weight of 576.58 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[bis(prop-2-enyl)amino]-2-[bis[4-(trifluoromethyl)phenyl]methylamino]-3-phenylpropanoate is sourced from PubChem (CID 135002868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).