tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate

C24H36F3N3O5 — CID 171576159

IUPACtert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H36F3N3O5/c1-22(2,3)34-19(31)15-30(7)20(32)18(28-12-13-29-21(33)35-23(4,5)6)14-16-8-10-17(11-9-16)24(25,26)27/h8-11,18,28H,12-15H2,1-7H3,(H,29,33)/t18-/m0/s1
InChIKeyFNAZFWVDCSJTNN-SFHVURJKSA-N
MW503.56 g/mol
LogP3.53
Rot. Bonds9

About tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate

tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate (PubChem CID 171576159) has the molecular formula C24H36F3N3O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate
PubChem CID171576159
Molecular FormulaC24H36F3N3O5
Molecular Weight503.56 g/mol
Exact Mass503.26
IUPAC Nametert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate
SMILESCN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H36F3N3O5/c1-22(2,3)34-19(31)15-30(7)20(32)18(28-12-13-29-21(33)35-23(4,5)6)14-16-8-10-17(11-9-16)24(25,26)27/h8-11,18,28H,12-15H2,1-7H3,(H,29,33)/t18-/m0/s1
InChIKeyFNAZFWVDCSJTNN-SFHVURJKSA-N
XLogP3.53
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate
CID 177324020
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 69100253
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
CID 71685048
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate (CID 171576159) is tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate is CN(CC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate?
The InChIKey is FNAZFWVDCSJTNN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H36F3N3O5/c1-22(2,3)34-19(31)15-30(7)20(32)18(28-12-13-29-21(33)35-23(4,5)6)14-16-8-10-17(11-9-16)24(25,26)27/h8-11,18,28H,12-15H2,1-7H3,(H,29,33)/t18-/m0/s1.
What are the key properties of tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate?
tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate has a molecular weight of 503.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]acetate is sourced from PubChem (CID 171576159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).