[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate

C32H28N2O6 — CID 175506932

IUPAC[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate
SMILESCc1c(C(=O)Oc2ccc(COC(=O)[C@@H](N)CO)cc2OCc2cccc(C#N)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H28N2O6/c1-21-26(25-9-3-2-4-10-25)11-6-12-27(21)31(36)40-29-14-13-24(20-39-32(37)28(34)18-35)16-30(29)38-19-23-8-5-7-22(15-23)17-33/h2-16,28,35H,18-20,34H2,1H3/t28-/m0/s1
InChIKeyQCFZBLAQSKFZQK-NDEPHWFRSA-N
MW536.58 g/mol
LogP4.69
Rot. Bonds10

About [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate

[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate (PubChem CID 175506932) has the molecular formula C32H28N2O6 and a molecular weight of 536.58 g/mol. Its IUPAC name is [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate.

Molecular Properties

Compound Name[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate
PubChem CID175506932
Molecular FormulaC32H28N2O6
Molecular Weight536.58 g/mol
Exact Mass536.19
IUPAC Name[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate
SMILESCc1c(C(=O)Oc2ccc(COC(=O)[C@@H](N)CO)cc2OCc2cccc(C#N)c2)cccc1-c1ccccc1
InChIInChI=1S/C32H28N2O6/c1-21-26(25-9-3-2-4-10-25)11-6-12-27(21)31(36)40-29-14-13-24(20-39-32(37)28(34)18-35)16-30(29)38-19-23-8-5-7-22(15-23)17-33/h2-16,28,35H,18-20,34H2,1H3/t28-/m0/s1
InChIKeyQCFZBLAQSKFZQK-NDEPHWFRSA-N
XLogP4.69
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate
CID 175307329
methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
CID 164575777
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3-cyanophenyl)methyl 2-(4-phenylphenoxy)acetate
CID 9140499
acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile
CID 138488039
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate?
The IUPAC name of [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate (CID 175506932) is [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate.
What is the SMILES notation for [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate?
The canonical SMILES for [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate is Cc1c(C(=O)Oc2ccc(COC(=O)[C@@H](N)CO)cc2OCc2cccc(C#N)c2)cccc1-c1ccccc1.
What is the InChIKey of [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate?
The InChIKey is QCFZBLAQSKFZQK-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28N2O6/c1-21-26(25-9-3-2-4-10-25)11-6-12-27(21)31(36)40-29-14-13-24(20-39-32(37)28(34)18-35)16-30(29)38-19-23-8-5-7-22(15-23)17-33/h2-16,28,35H,18-20,34H2,1H3/t28-/m0/s1.
What are the key properties of [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate?
[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate has a molecular weight of 536.58 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate is sourced from PubChem (CID 175506932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).