2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride

C32H37ClF6N4O5 — CID 158924714

IUPAC2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride
SMILESCc1ccc(C(=O)NC[C@H](Cc2ccccc2)NC(=O)OCC(F)(F)F)cc1.Cl.NC[C@H](Cc1ccccc1)NC(=O)OCC(F)(F)F
InChIInChI=1S/C20H21F3N2O3.C12H15F3N2O2.ClH/c1-14-7-9-16(10-8-14)18(26)24-12-17(11-15-5-3-2-4-6-15)25-19(27)28-13-20(21,22)23;13-12(14,15)8-19-11(18)17-10(7-16)6-9-4-2-1-3-5-9;/h2-10,17H,11-13H2,1H3,(H,24,26)(H,25,27);1-5,10H,6-8,16H2,(H,17,18);1H/t17-;10-;/m00./s1
InChIKeyXVNRUDQYRDJVRG-TWBHEIAKSA-N
MW707.11 g/mol
LogP5.89
Rot. Bonds12

About 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride

2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride (PubChem CID 158924714) has the molecular formula C32H37ClF6N4O5 and a molecular weight of 707.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride
PubChem CID158924714
Molecular FormulaC32H37ClF6N4O5
Molecular Weight707.11 g/mol
Exact Mass706.24
IUPAC Name2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride
SMILESCc1ccc(C(=O)NC[C@H](Cc2ccccc2)NC(=O)OCC(F)(F)F)cc1.Cl.NC[C@H](Cc1ccccc1)NC(=O)OCC(F)(F)F
InChIInChI=1S/C20H21F3N2O3.C12H15F3N2O2.ClH/c1-14-7-9-16(10-8-14)18(26)24-12-17(11-15-5-3-2-4-6-15)25-19(27)28-13-20(21,22)23;13-12(14,15)8-19-11(18)17-10(7-16)6-9-4-2-1-3-5-9;/h2-10,17H,11-13H2,1H3,(H,24,26)(H,25,27);1-5,10H,6-8,16H2,(H,17,18);1H/t17-;10-;/m00./s1
InChIKeyXVNRUDQYRDJVRG-TWBHEIAKSA-N
XLogP5.89
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.11
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride with MolForge

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Related Compounds

N-(1-amino-3-phenylpropan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212909
ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate
CID 162554479
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
N-(1-amino-3-phenylpropan-2-yl)-4-ethylbenzamide
CID 63754694
ethyl N-[4-methyl-1-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]pentan-2-yl]carbamate
CID 55654786
N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-4-methylbenzamide;hydrochloride
CID 119299589
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-4-methylbenzamide
CID 119299595
N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 2812769
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
CID 123731336
N-[(Z)-2-amino-3-[amino-(1-amino-3-phenylpropan-2-yl)amino]prop-2-enyl]-4-methylbenzamide
CID 154647557

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride?
The IUPAC name of 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride (CID 158924714) is 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride is Cc1ccc(C(=O)NC[C@H](Cc2ccccc2)NC(=O)OCC(F)(F)F)cc1.Cl.NC[C@H](Cc1ccccc1)NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride?
The InChIKey is XVNRUDQYRDJVRG-TWBHEIAKSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C12H15F3N2O2.ClH/c1-14-7-9-16(10-8-14)18(26)24-12-17(11-15-5-3-2-4-6-15)25-19(27)28-13-20(21,22)23;13-12(14,15)8-19-11(18)17-10(7-16)6-9-4-2-1-3-5-9;/h2-10,17H,11-13H2,1H3,(H,24,26)(H,25,27);1-5,10H,6-8,16H2,(H,17,18);1H/t17-;10-;/m00./s1.
What are the key properties of 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride?
2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride has a molecular weight of 707.11 g/mol, XLogP of 5.89, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 158924714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).