ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate

C27H28N2O6 — CID 91283003

IUPACethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2)cc1O)NC(=O)c1ccccc1
InChIInChI=1S/C27H28N2O6/c1-3-35-27(33)23(29-26(32)19-7-5-4-6-8-19)15-20-11-12-21(16-24(20)30)25(31)28-17-18-9-13-22(34-2)14-10-18/h4-14,16,23,30H,3,15,17H2,1-2H3,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyBVXBQUDCDUXGJS-QHCPKHFHSA-N
MW476.53 g/mol
LogP3.23
Rot. Bonds10

About ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate

ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate (PubChem CID 91283003) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate
PubChem CID91283003
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Nameethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2)cc1O)NC(=O)c1ccccc1
InChIInChI=1S/C27H28N2O6/c1-3-35-27(33)23(29-26(32)19-7-5-4-6-8-19)15-20-11-12-21(16-24(20)30)25(31)28-17-18-9-13-22(34-2)14-10-18/h4-14,16,23,30H,3,15,17H2,1-2H3,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyBVXBQUDCDUXGJS-QHCPKHFHSA-N
XLogP3.23
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-benzamido-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 156757787
ethyl (2S)-3-[4-(benzylcarbamoyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57077994
3-N-butan-2-yl-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051458
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
ethyl 3-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]propanoate
CID 142971104
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
CID 162952199

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate (CID 91283003) is ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2)cc1O)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate?
The InChIKey is BVXBQUDCDUXGJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-3-35-27(33)23(29-26(32)19-7-5-4-6-8-19)15-20-11-12-21(16-24(20)30)25(31)28-17-18-9-13-22(34-2)14-10-18/h4-14,16,23,30H,3,15,17H2,1-2H3,(H,28,31)(H,29,32)/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate?
ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate has a molecular weight of 476.53 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamido-3-[2-hydroxy-4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]propanoate is sourced from PubChem (CID 91283003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).