tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate

C18H27F2N3O4 — CID 14720150

IUPACtert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
SMILESCC(=O)NCC(F)(F)C(O)C(N)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27F2N3O4/c1-11(24)22-10-18(19,20)15(25)14(21)9-12-5-7-13(8-6-12)23-16(26)27-17(2,3)4/h5-8,14-15,25H,9-10,21H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyCGKHXLVVWFAWPG-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.04
Rot. Bonds7

About tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate

tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate (PubChem CID 14720150) has the molecular formula C18H27F2N3O4 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
PubChem CID14720150
Molecular FormulaC18H27F2N3O4
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC Nametert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
SMILESCC(=O)NCC(F)(F)C(O)C(N)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27F2N3O4/c1-11(24)22-10-18(19,20)15(25)14(21)9-12-5-7-13(8-6-12)23-16(26)27-17(2,3)4/h5-8,14-15,25H,9-10,21H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyCGKHXLVVWFAWPG-UHFFFAOYSA-N
XLogP2.04
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate 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

[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 57065463
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457429
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate (CID 14720150) is tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate is CC(=O)NCC(F)(F)C(O)C(N)Cc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
The InChIKey is CGKHXLVVWFAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O4/c1-11(24)22-10-18(19,20)15(25)14(21)9-12-5-7-13(8-6-12)23-16(26)27-17(2,3)4/h5-8,14-15,25H,9-10,21H2,1-4H3,(H,22,24)(H,23,26).
What are the key properties of tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate has a molecular weight of 387.43 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-acetamido-2-amino-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate is sourced from PubChem (CID 14720150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).