tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate

C30H32N2O6 — CID 162024782

IUPACtert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(C=CCc2ccc(O)cc2)c1
InChIInChI=1S/C30H32N2O6/c1-30(2,3)38-29(35)26(18-14-21-8-5-4-6-9-21)31-28(34)24-15-19-27(32(36)37)23(20-24)11-7-10-22-12-16-25(33)17-13-22/h4-9,11-13,15-17,19-20,26,33H,10,14,18H2,1-3H3,(H,31,34)/t26-/m0/s1
InChIKeyYVFOKCCWHAWHEI-SANMLTNESA-N
MW516.59 g/mol
LogP5.63
Rot. Bonds10

About tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate

tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate (PubChem CID 162024782) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
PubChem CID162024782
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Nametert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(C=CCc2ccc(O)cc2)c1
InChIInChI=1S/C30H32N2O6/c1-30(2,3)38-29(35)26(18-14-21-8-5-4-6-9-21)31-28(34)24-15-19-27(32(36)37)23(20-24)11-7-10-22-12-16-25(33)17-13-22/h4-9,11-13,15-17,19-20,26,33H,10,14,18H2,1-3H3,(H,31,34)/t26-/m0/s1
InChIKeyYVFOKCCWHAWHEI-SANMLTNESA-N
XLogP5.63
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371445
tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371419
tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate
CID 90371448
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide
CID 90371415
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
CID 90371499
(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid
CID 144689759
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
CID 101351636
[4-(nitrooxymethyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 59287481
propan-2-yl 2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 123967817
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate (CID 162024782) is tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate is CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(C=CCc2ccc(O)cc2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The InChIKey is YVFOKCCWHAWHEI-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N2O6/c1-30(2,3)38-29(35)26(18-14-21-8-5-4-6-9-21)31-28(34)24-15-19-27(32(36)37)23(20-24)11-7-10-22-12-16-25(33)17-13-22/h4-9,11-13,15-17,19-20,26,33H,10,14,18H2,1-3H3,(H,31,34)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate has a molecular weight of 516.59 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 162024782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).