methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate

C27H30N2O4 — CID 71493158

IUPACmethyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate
SMILESCCOc1cc(Cc2ccccc2)ccc1C[C@H](NC(=O)c1ccc(NC)cc1)C(=O)OC
InChIInChI=1S/C27H30N2O4/c1-4-33-25-17-20(16-19-8-6-5-7-9-19)10-11-22(25)18-24(27(31)32-3)29-26(30)21-12-14-23(28-2)15-13-21/h5-15,17,24,28H,4,16,18H2,1-3H3,(H,29,30)/t24-/m0/s1
InChIKeyDQFZTWCORFZNKS-DEOSSOPVSA-N
MW446.55 g/mol
LogP4.23
Rot. Bonds10

About methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate

methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate (PubChem CID 71493158) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate
PubChem CID71493158
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namemethyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate
SMILESCCOc1cc(Cc2ccccc2)ccc1C[C@H](NC(=O)c1ccc(NC)cc1)C(=O)OC
InChIInChI=1S/C27H30N2O4/c1-4-33-25-17-20(16-19-8-6-5-7-9-19)10-11-22(25)18-24(27(31)32-3)29-26(30)21-12-14-23(28-2)15-13-21/h5-15,17,24,28H,4,16,18H2,1-3H3,(H,29,30)/t24-/m0/s1
InChIKeyDQFZTWCORFZNKS-DEOSSOPVSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 71492990
(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid
CID 71492993
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 51478485
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
methyl (2S)-3-(2-benzyl-4-hydroxyphenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 57182891

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate (CID 71493158) is methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate is CCOc1cc(Cc2ccccc2)ccc1C[C@H](NC(=O)c1ccc(NC)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate?
The InChIKey is DQFZTWCORFZNKS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-33-25-17-20(16-19-8-6-5-7-9-19)10-11-22(25)18-24(27(31)32-3)29-26(30)21-12-14-23(28-2)15-13-21/h5-15,17,24,28H,4,16,18H2,1-3H3,(H,29,30)/t24-/m0/s1.
What are the key properties of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate?
methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate has a molecular weight of 446.55 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 71493158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).