benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate

C32H29NO8 — CID 102062435

IUPACbenzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
SMILESN[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)c(OC(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H29NO8/c33-27(30(34)37-20-23-10-4-1-5-11-23)18-26-16-17-28(40-31(35)38-21-24-12-6-2-7-13-24)29(19-26)41-32(36)39-22-25-14-8-3-9-15-25/h1-17,19,27H,18,20-22,33H2/t27-/m0/s1
InChIKeyAOHPXPMZKVAWIG-MHZLTWQESA-N
MW555.58 g/mol
LogP5.73
Rot. Bonds11

About benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate

benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate (PubChem CID 102062435) has the molecular formula C32H29NO8 and a molecular weight of 555.58 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
PubChem CID102062435
Molecular FormulaC32H29NO8
Molecular Weight555.58 g/mol
Exact Mass555.19
IUPAC Namebenzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
SMILESN[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)c(OC(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H29NO8/c33-27(30(34)37-20-23-10-4-1-5-11-23)18-26-16-17-28(40-31(35)38-21-24-12-6-2-7-13-24)29(19-26)41-32(36)39-22-25-14-8-3-9-15-25/h1-17,19,27H,18,20-22,33H2/t27-/m0/s1
InChIKeyAOHPXPMZKVAWIG-MHZLTWQESA-N
XLogP5.73
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride
CID 173105061
benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91325742
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate (CID 102062435) is benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate is N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)c(OC(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate?
The InChIKey is AOHPXPMZKVAWIG-MHZLTWQESA-N. The full InChI is InChI=1S/C32H29NO8/c33-27(30(34)37-20-23-10-4-1-5-11-23)18-26-16-17-28(40-31(35)38-21-24-12-6-2-7-13-24)29(19-26)41-32(36)39-22-25-14-8-3-9-15-25/h1-17,19,27H,18,20-22,33H2/t27-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate?
benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate has a molecular weight of 555.58 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 102062435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).