(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid

C28H29NO7S — CID 10142899

IUPAC(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid
SMILESCOc1cc(OC)c(C(=O)N[C@H](C)C(=O)S[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c(OC)c1
InChIInChI=1S/C28H29NO7S/c1-17(29-26(30)25-22(35-3)15-21(34-2)16-23(25)36-4)28(33)37-24(27(31)32)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,15-17,24H,14H2,1-4H3,(H,29,30)(H,31,32)/t17-,24-/m1/s1
InChIKeyZEQFQRLFJCQLRS-MZNJEOGPSA-N
MW523.61 g/mol
LogP4.45
Rot. Bonds11

About (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid

(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid (PubChem CID 10142899) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid
PubChem CID10142899
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid
SMILESCOc1cc(OC)c(C(=O)N[C@H](C)C(=O)S[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c(OC)c1
InChIInChI=1S/C28H29NO7S/c1-17(29-26(30)25-22(35-3)15-21(34-2)16-23(25)36-4)28(33)37-24(27(31)32)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,15-17,24H,14H2,1-4H3,(H,29,30)(H,31,32)/t17-,24-/m1/s1
InChIKeyZEQFQRLFJCQLRS-MZNJEOGPSA-N
XLogP4.45
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid with MolForge

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Related Compounds

11-((2-((Hydroxy(2-methoxyphenyl)methylidene)amino)ethyl)sulfanyl)-6,11-dihydrodibenzo(b,e)oxepine-2-carboxylic acid
CID 3078930
2,4-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2902442
2-hydroxy-4-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2904556
11-[2-(2-Hydroxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9980414
11-[2-(2,6-Dimethoxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10073846
11-[2-(2,3,4-Trimethoxy-benzoylamino)-ethylsulfanyl]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10097814
N-[(S)-(1-Benzyl-3-butylcarbamoyl-2-hydroxy-propylcarbamoyl)-phenyl-methyl]-2,4-dimethoxy-benzamide
CID 44314268
2-Benzoylamino-3-(2'',6''-dimethoxy-biphenyl-4-yl)-propionic acid
CID 44376570
(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid
CID 57395265
Amidepsine A
CID 10099481
N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide
CID 2987351
Pop-3MB
CID 25230392

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid (CID 10142899) is (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid is COc1cc(OC)c(C(=O)N[C@H](C)C(=O)S[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c(OC)c1.
What is the InChIKey of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid?
The InChIKey is ZEQFQRLFJCQLRS-MZNJEOGPSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-17(29-26(30)25-22(35-3)15-21(34-2)16-23(25)36-4)28(33)37-24(27(31)32)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,15-17,24H,14H2,1-4H3,(H,29,30)(H,31,32)/t17-,24-/m1/s1.
What are the key properties of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid?
(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid has a molecular weight of 523.61 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2,4,6-trimethoxybenzoyl)amino]propanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 10142899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).