[2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate

C26H34N2O6 — CID 154353772

IUPAC[2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1OC)C(=O)OC(=O)CNCc1ccccc1
InChIInChI=1S/C26H34N2O6/c1-6-28(25(31)34-26(2,3)4)21(16-20-14-10-11-15-22(20)32-5)24(30)33-23(29)18-27-17-19-12-8-7-9-13-19/h7-15,21,27H,6,16-18H2,1-5H3/t21-/m0/s1
InChIKeyZUGGGFRYVYXXKO-NRFANRHFSA-N
MW470.57 g/mol
LogP3.72
Rot. Bonds10

About [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate

[2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate (PubChem CID 154353772) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate
PubChem CID154353772
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name[2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate
SMILESCCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1OC)C(=O)OC(=O)CNCc1ccccc1
InChIInChI=1S/C26H34N2O6/c1-6-28(25(31)34-26(2,3)4)21(16-20-14-10-11-15-22(20)32-5)24(30)33-23(29)18-27-17-19-12-8-7-9-13-19/h7-15,21,27H,6,16-18H2,1-5H3/t21-/m0/s1
InChIKeyZUGGGFRYVYXXKO-NRFANRHFSA-N
XLogP3.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 154363417
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
N-benzyl-N-ethyl-2-[(2-methoxyphenyl)methylamino]acetamide
CID 108998287
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
2-amino-N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]acetamide;hydrochloride
CID 119309200
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
2-[ethyl-[(2-methoxyphenyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62820544
1-benzyl-3-[(2-methoxyphenyl)methyl]-1-propan-2-ylurea
CID 108897327

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate (CID 154353772) is [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate is CCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1OC)C(=O)OC(=O)CNCc1ccccc1.
What is the InChIKey of [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate?
The InChIKey is ZUGGGFRYVYXXKO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-6-28(25(31)34-26(2,3)4)21(16-20-14-10-11-15-22(20)32-5)24(30)33-23(29)18-27-17-19-12-8-7-9-13-19/h7-15,21,27H,6,16-18H2,1-5H3/t21-/m0/s1.
What are the key properties of [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate?
[2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate has a molecular weight of 470.57 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)acetyl] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 154353772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).