tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate

C22H26N2O6 — CID 101351636

IUPACtert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(27)19(23-20(26)16-7-5-4-6-8-16)18(25)14-11-15-9-12-17(13-10-15)24(28)29/h4-10,12-13,18-19,25H,11,14H2,1-3H3,(H,23,26)/t18?,19-/m0/s1
InChIKeyJQYRUNCOFMVOIW-GGYWPGCISA-N
MW414.46 g/mol
LogP3.03
Rot. Bonds8

About tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate

tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate (PubChem CID 101351636) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
PubChem CID101351636
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nametert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(27)19(23-20(26)16-7-5-4-6-8-16)18(25)14-11-15-9-12-17(13-10-15)24(28)29/h4-10,12-13,18-19,25H,11,14H2,1-3H3,(H,23,26)/t18?,19-/m0/s1
InChIKeyJQYRUNCOFMVOIW-GGYWPGCISA-N
XLogP3.03
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.03
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-benzamido-3-hydroxynonanoate
CID 101351639
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
4-[(4-nitrobenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 7372197
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
CID 174676558
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 162024782
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371445
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate?
The IUPAC name of tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate (CID 101351636) is tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate?
The canonical SMILES for tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate is CC(C)(C)OC(=O)[C@@H](NC(=O)c1ccccc1)C(O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate?
The InChIKey is JQYRUNCOFMVOIW-GGYWPGCISA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)30-21(27)19(23-20(26)16-7-5-4-6-8-16)18(25)14-11-15-9-12-17(13-10-15)24(28)29/h4-10,12-13,18-19,25H,11,14H2,1-3H3,(H,23,26)/t18?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate?
tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate has a molecular weight of 414.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate is sourced from PubChem (CID 101351636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).