(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate

C22H18N2O6 — CID 100958295

IUPAC(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H18N2O6/c25-18-10-6-15(7-11-18)14-20(23-21(26)16-4-2-1-3-5-16)22(27)30-19-12-8-17(9-13-19)24(28)29/h1-13,20,25H,14H2,(H,23,26)/t20-/m0/s1
InChIKeyMXLIQBXBMUACQK-FQEVSTJZSA-N
MW406.39 g/mol
LogP3.25
Rot. Bonds7

About (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate

(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate (PubChem CID 100958295) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
PubChem CID100958295
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H18N2O6/c25-18-10-6-15(7-11-18)14-20(23-21(26)16-4-2-1-3-5-16)22(27)30-19-12-8-17(9-13-19)24(28)29/h1-13,20,25H,14H2,(H,23,26)/t20-/m0/s1
InChIKeyMXLIQBXBMUACQK-FQEVSTJZSA-N
XLogP3.25
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.25
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367
[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
CID 44572494
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate (CID 100958295) is (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MXLIQBXBMUACQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-18-10-6-15(7-11-18)14-20(23-21(26)16-4-2-1-3-5-16)22(27)30-19-12-8-17(9-13-19)24(28)29/h1-13,20,25H,14H2,(H,23,26)/t20-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate?
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate has a molecular weight of 406.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 100958295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).