methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate

C29H24N2O6 — CID 58717845

IUPACmethyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C29H24N2O6/c1-37-29(34)26(16-19-10-12-21(13-11-19)20-6-3-2-4-7-20)30-28(33)25-18-23(14-15-27(25)32)22-8-5-9-24(17-22)31(35)36/h2-15,17-18,26,32H,16H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyDBIKSDNEORSDOY-SANMLTNESA-N
MW496.52 g/mol
LogP5.15
Rot. Bonds8

About methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate

methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 58717845) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID58717845
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Namemethyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C29H24N2O6/c1-37-29(34)26(16-19-10-12-21(13-11-19)20-6-3-2-4-7-20)30-28(33)25-18-23(14-15-27(25)32)22-8-5-9-24(17-22)31(35)36/h2-15,17-18,26,32H,16H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyDBIKSDNEORSDOY-SANMLTNESA-N
XLogP5.15
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.15
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

methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 67555968
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 59852556
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate (CID 58717845) is methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is DBIKSDNEORSDOY-SANMLTNESA-N. The full InChI is InChI=1S/C29H24N2O6/c1-37-29(34)26(16-19-10-12-21(13-11-19)20-6-3-2-4-7-20)30-28(33)25-18-23(14-15-27(25)32)22-8-5-9-24(17-22)31(35)36/h2-15,17-18,26,32H,16H2,1H3,(H,30,33)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 496.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 58717845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).