(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid

C39H37NO4 — CID 58717737

IUPAC(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(O)c(CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C39H37NO4/c1-39(2,3)34-22-23-36(41)33(25-34)26-40(37(42)32-20-18-31(19-21-32)29-12-8-5-9-13-29)35(38(43)44)24-27-14-16-30(17-15-27)28-10-6-4-7-11-28/h4-23,25,35,41H,24,26H2,1-3H3,(H,43,44)/t35-/m0/s1
InChIKeyFNAWNPMFYOXCOV-DHUJRADRSA-N
MW583.73 g/mol
LogP8.36
Rot. Bonds9

About (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58717737) has the molecular formula C39H37NO4 and a molecular weight of 583.73 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58717737
Molecular FormulaC39H37NO4
Molecular Weight583.73 g/mol
Exact Mass583.27
IUPAC Name(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(O)c(CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C39H37NO4/c1-39(2,3)34-22-23-36(41)33(25-34)26-40(37(42)32-20-18-31(19-21-32)29-12-8-5-9-13-29)35(38(43)44)24-27-14-16-30(17-15-27)28-10-6-4-7-11-28/h4-23,25,35,41H,24,26H2,1-3H3,(H,43,44)/t35-/m0/s1
InChIKeyFNAWNPMFYOXCOV-DHUJRADRSA-N
XLogP8.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-tert-butyl-2-(4-phenylbenzoyl)oxyphenyl]methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58718014
2-[2-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethylsulfamoyl]benzoic acid
CID 58717700
(2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 11548993
(2S)-2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 11157478
2-[(3-hydroxynaphthalene-2-carbonyl)-[(4-pyridin-3-ylphenyl)methyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 69206372
2-[bromo-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropanoic acid
CID 174548284
(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717794
4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide
CID 4001654
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
CID 142862160
CID 142862160
N-benzhydryl-N-[(4-tert-butylphenyl)methyl]benzamide
CID 42703438
(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 167862524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid (CID 58717737) is (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid is CC(C)(C)c1ccc(O)c(CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is FNAWNPMFYOXCOV-DHUJRADRSA-N. The full InChI is InChI=1S/C39H37NO4/c1-39(2,3)34-22-23-36(41)33(25-34)26-40(37(42)32-20-18-31(19-21-32)29-12-8-5-9-13-29)35(38(43)44)24-27-14-16-30(17-15-27)28-10-6-4-7-11-28/h4-23,25,35,41H,24,26H2,1-3H3,(H,43,44)/t35-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 583.73 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butyl-2-hydroxyphenyl)methyl-(4-phenylbenzoyl)amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58717737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).