tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H32BrN3O5 — CID 178056743

IUPACtert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32BrN3O5/c1-24(2,3)33-21(30)20(29-23(32)34-25(4,5)6)15-16-7-11-18(12-8-16)27-22(31)28-19-13-9-17(26)10-14-19/h7-14,20H,15H2,1-6H3,(H,29,32)(H2,27,28,31)/t20-/m0/s1
InChIKeyFHUOAENYYLRIQU-FQEVSTJZSA-N
MW534.45 g/mol
LogP5.87
Rot. Bonds6

About tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 178056743) has the molecular formula C25H32BrN3O5 and a molecular weight of 534.45 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID178056743
Molecular FormulaC25H32BrN3O5
Molecular Weight534.45 g/mol
Exact Mass533.15
IUPAC Nametert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32BrN3O5/c1-24(2,3)33-21(30)20(29-23(32)34-25(4,5)6)15-16-7-11-18(12-8-16)27-22(31)28-19-13-9-17(26)10-14-19/h7-14,20H,15H2,1-6H3,(H,29,32)(H2,27,28,31)/t20-/m0/s1
InChIKeyFHUOAENYYLRIQU-FQEVSTJZSA-N
XLogP5.87
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxopropanoylamino)phenyl]propanoate
CID 59658349
tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151191843
tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
CID 66863791
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid
CID 135239010
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142645775
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 178056743) is tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FHUOAENYYLRIQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32BrN3O5/c1-24(2,3)33-21(30)20(29-23(32)34-25(4,5)6)15-16-7-11-18(12-8-16)27-22(31)28-19-13-9-17(26)10-14-19/h7-14,20H,15H2,1-6H3,(H,29,32)(H2,27,28,31)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 534.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 178056743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).