tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate

C29H32N2O7 — CID 90371445

IUPACtert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(OCCc2ccc(O)cc2)c1
InChIInChI=1S/C29H32N2O7/c1-29(2,3)38-28(34)24(15-11-20-7-5-4-6-8-20)30-27(33)22-12-16-25(31(35)36)26(19-22)37-18-17-21-9-13-23(32)14-10-21/h4-10,12-14,16,19,24,32H,11,15,17-18H2,1-3H3,(H,30,33)/t24-/m0/s1
InChIKeyVILUOIFKDXYXKG-DEOSSOPVSA-N
MW520.58 g/mol
LogP4.99
Rot. Bonds11

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

tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate (PubChem CID 90371445) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
PubChem CID90371445
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Nametert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(OCCc2ccc(O)cc2)c1
InChIInChI=1S/C29H32N2O7/c1-29(2,3)38-28(34)24(15-11-20-7-5-4-6-8-20)30-27(33)22-12-16-25(31(35)36)26(19-22)37-18-17-21-9-13-23(32)14-10-21/h4-10,12-14,16,19,24,32H,11,15,17-18H2,1-3H3,(H,30,33)/t24-/m0/s1
InChIKeyVILUOIFKDXYXKG-DEOSSOPVSA-N
XLogP4.99
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371419
tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 162024782
tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
CID 90371499
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
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid
CID 144689759
[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
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
CID 101351636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate (CID 90371445) is tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate is CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(OCCc2ccc(O)cc2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The InChIKey is VILUOIFKDXYXKG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-29(2,3)38-28(34)24(15-11-20-7-5-4-6-8-20)30-27(33)22-12-16-25(31(35)36)26(19-22)37-18-17-21-9-13-23(32)14-10-21/h4-10,12-14,16,19,24,32H,11,15,17-18H2,1-3H3,(H,30,33)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate has a molecular weight of 520.58 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).