[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C27H28N2O6 — CID 16564846

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1cccc(CNC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H28N2O6/c1-33-23-14-8-13-22(15-23)17-28-25(30)19-34-26(31)24(16-20-9-4-2-5-10-20)29-27(32)35-18-21-11-6-3-7-12-21/h2-15,24H,16-19H2,1H3,(H,28,30)(H,29,32)/t24-/m0/s1
InChIKeyRKJRWMVTFTWGGA-DEOSSOPVSA-N
MW476.53 g/mol
LogP3.39
Rot. Bonds11

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 16564846) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID16564846
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1cccc(CNC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H28N2O6/c1-33-23-14-8-13-22(15-23)17-28-25(30)19-34-26(31)24(16-20-9-4-2-5-10-20)29-27(32)35-18-21-11-6-3-7-12-21/h2-15,24H,16-19H2,1H3,(H,28,30)(H,29,32)/t24-/m0/s1
InChIKeyRKJRWMVTFTWGGA-DEOSSOPVSA-N
XLogP3.39
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 55935826
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 98418794
(6-methoxy-1-methyl-2-sulfanylidenequinolin-4-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102488789
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616846
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 16564846) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COc1cccc(CNC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is RKJRWMVTFTWGGA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-33-23-14-8-13-22(15-23)17-28-25(30)19-34-26(31)24(16-20-9-4-2-5-10-20)29-27(32)35-18-21-11-6-3-7-12-21/h2-15,24H,16-19H2,1H3,(H,28,30)(H,29,32)/t24-/m0/s1.
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 476.53 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 16564846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).