[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C25H32N2O6 — CID 154363417

IUPAC[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(O)cc1)C(=O)OC(=O)CNCc1ccccc1
InChIInChI=1S/C25H32N2O6/c1-5-27(24(31)33-25(2,3)4)21(15-18-11-13-20(28)14-12-18)23(30)32-22(29)17-26-16-19-9-7-6-8-10-19/h6-14,21,26,28H,5,15-17H2,1-4H3/t21-/m1/s1
InChIKeyBHORRRWDAYXVTM-OAQYLSRUSA-N
MW456.54 g/mol
LogP3.42
Rot. Bonds9

About [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 154363417) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID154363417
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(O)cc1)C(=O)OC(=O)CNCc1ccccc1
InChIInChI=1S/C25H32N2O6/c1-5-27(24(31)33-25(2,3)4)21(15-18-11-13-20(28)14-12-18)23(30)32-22(29)17-26-16-19-9-7-6-8-10-19/h6-14,21,26,28H,5,15-17H2,1-4H3/t21-/m1/s1
InChIKeyBHORRRWDAYXVTM-OAQYLSRUSA-N
XLogP3.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
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] (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methoxyphenyl)propanoate
CID 154353772
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
(2S)-2-[(2-bromophenyl)methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22811500
tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 57003733
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
CID 67669768

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 154363417) is [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate is CCN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(O)cc1)C(=O)OC(=O)CNCc1ccccc1.
What is the InChIKey of [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is BHORRRWDAYXVTM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-5-27(24(31)33-25(2,3)4)21(15-18-11-13-20(28)14-12-18)23(30)32-22(29)17-26-16-19-9-7-6-8-10-19/h6-14,21,26,28H,5,15-17H2,1-4H3/t21-/m1/s1.
What are the key properties of [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
[2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 456.54 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)acetyl] (2R)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 154363417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).