tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate

C24H30F3N3O4 — CID 18659837

IUPACtert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4/c1-23(2,3)34-22(33)29-30(15-18-12-8-5-9-13-18)16-20(31)19(28-21(32)24(25,26)27)14-17-10-6-4-7-11-17/h4-13,19-20,31H,14-16H2,1-3H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
InChIKeyDGFMWEDWGCTGQW-PMACEKPBSA-N
MW481.52 g/mol
LogP3.58
Rot. Bonds9

About tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate

tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate (PubChem CID 18659837) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate
PubChem CID18659837
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Nametert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4/c1-23(2,3)34-22(33)29-30(15-18-12-8-5-9-13-18)16-20(31)19(28-21(32)24(25,26)27)14-17-10-6-4-7-11-17/h4-13,19-20,31H,14-16H2,1-3H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
InChIKeyDGFMWEDWGCTGQW-PMACEKPBSA-N
XLogP3.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate?
The IUPAC name of tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate (CID 18659837) is tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate?
The InChIKey is DGFMWEDWGCTGQW-PMACEKPBSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-23(2,3)34-22(33)29-30(15-18-12-8-5-9-13-18)16-20(31)19(28-21(32)24(25,26)27)14-17-10-6-4-7-11-17/h4-13,19-20,31H,14-16H2,1-3H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate?
tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate has a molecular weight of 481.52 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]amino]carbamate is sourced from PubChem (CID 18659837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).