benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate

C41H38N2O8 — CID 99658366

IUPACbenzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H38N2O8/c44-35-23-21-31(22-24-35)26-37(38(45)42-36(25-30-13-5-1-6-14-30)39(46)49-27-32-15-7-2-8-16-32)43(40(47)50-28-33-17-9-3-10-18-33)41(48)51-29-34-19-11-4-12-20-34/h1-24,36-37,44H,25-29H2,(H,42,45)/t36-,37-/m0/s1
InChIKeyHIGPKGPPYVMXER-BCRBLDSWSA-N
MW686.76 g/mol
LogP6.75
Rot. Bonds14

About benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate (PubChem CID 99658366) has the molecular formula C41H38N2O8 and a molecular weight of 686.76 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
PubChem CID99658366
Molecular FormulaC41H38N2O8
Molecular Weight686.76 g/mol
Exact Mass686.26
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C41H38N2O8/c44-35-23-21-31(22-24-35)26-37(38(45)42-36(25-30-13-5-1-6-14-30)39(46)49-27-32-15-7-2-8-16-32)43(40(47)50-28-33-17-9-3-10-18-33)41(48)51-29-34-19-11-4-12-20-34/h1-24,36-37,44H,25-29H2,(H,42,45)/t36-,37-/m0/s1
InChIKeyHIGPKGPPYVMXER-BCRBLDSWSA-N
XLogP6.75
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
benzyl 3-(4-hydroxyphenyl)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]propanoate
CID 3678567
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
[5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid
CID 78159495
5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid
CID 135210455
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18612008
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate (CID 99658366) is benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate?
The InChIKey is HIGPKGPPYVMXER-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H38N2O8/c44-35-23-21-31(22-24-35)26-37(38(45)42-36(25-30-13-5-1-6-14-30)39(46)49-27-32-15-7-2-8-16-32)43(40(47)50-28-33-17-9-3-10-18-33)41(48)51-29-34-19-11-4-12-20-34/h1-24,36-37,44H,25-29H2,(H,42,45)/t36-,37-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 686.76 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 99658366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).