tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate

C26H34N2O5 — CID 162041582

IUPACtert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O5/c1-25(2,3)32-23(30)19-11-7-18(8-12-19)16-22(29)21(28-24(31)33-26(4,5)6)15-17-9-13-20(27)14-10-17/h7-14,21H,15-16,27H2,1-6H3,(H,28,31)/t21-/m0/s1
InChIKeyYXIRMJSDPFAKKC-NRFANRHFSA-N
MW454.57 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate

tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate (PubChem CID 162041582) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate
PubChem CID162041582
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Nametert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N2O5/c1-25(2,3)32-23(30)19-11-7-18(8-12-19)16-22(29)21(28-24(31)33-26(4,5)6)15-17-9-13-20(27)14-10-17/h7-14,21H,15-16,27H2,1-6H3,(H,28,31)/t21-/m0/s1
InChIKeyYXIRMJSDPFAKKC-NRFANRHFSA-N
XLogP4.47
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 90941469
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 21356057
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate?
The IUPAC name of tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate (CID 162041582) is tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate?
The canonical SMILES for tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate?
The InChIKey is YXIRMJSDPFAKKC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-25(2,3)32-23(30)19-11-7-18(8-12-19)16-22(29)21(28-24(31)33-26(4,5)6)15-17-9-13-20(27)14-10-17/h7-14,21H,15-16,27H2,1-6H3,(H,28,31)/t21-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate?
tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate has a molecular weight of 454.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-4-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoate is sourced from PubChem (CID 162041582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).