tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate

C28H30N2O7 — CID 90371419

IUPACtert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(COc2ccc(O)cc2)c1
InChIInChI=1S/C28H30N2O7/c1-28(2,3)37-27(33)24(15-9-19-7-5-4-6-8-19)29-26(32)20-10-16-25(30(34)35)21(17-20)18-36-23-13-11-22(31)12-14-23/h4-8,10-14,16-17,24,31H,9,15,18H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyBNAJQYRDZDPSTQ-DEOSSOPVSA-N
MW506.56 g/mol
LogP4.95
Rot. Bonds10

About tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate

tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate (PubChem CID 90371419) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
PubChem CID90371419
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Nametert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(COc2ccc(O)cc2)c1
InChIInChI=1S/C28H30N2O7/c1-28(2,3)37-27(33)24(15-9-19-7-5-4-6-8-19)29-26(32)20-10-16-25(30(34)35)21(17-20)18-36-23-13-11-22(31)12-14-23/h4-8,10-14,16-17,24,31H,9,15,18H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyBNAJQYRDZDPSTQ-DEOSSOPVSA-N
XLogP4.95
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate (CID 90371419) is tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate is CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(COc2ccc(O)cc2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
The InChIKey is BNAJQYRDZDPSTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-28(2,3)37-27(33)24(15-9-19-7-5-4-6-8-19)29-26(32)20-10-16-25(30(34)35)21(17-20)18-36-23-13-11-22(31)12-14-23/h4-8,10-14,16-17,24,31H,9,15,18H2,1-3H3,(H,29,32)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate has a molecular weight of 506.56 g/mol, XLogP of 4.95, 10 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-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).