[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C23H29NO6 — CID 7776286

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H29NO6/c1-16(18-8-6-5-7-9-18)14-24-21(25)15-30-22(26)11-10-17-12-19(27-2)23(29-4)20(13-17)28-3/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyZVILZAFQQUNIOU-MRXNPFEDSA-N
MW415.49 g/mol
LogP3.11
Rot. Bonds11

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 7776286) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID7776286
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H29NO6/c1-16(18-8-6-5-7-9-18)14-24-21(25)15-30-22(26)11-10-17-12-19(27-2)23(29-4)20(13-17)28-3/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,24,25)/t16-/m1/s1
InChIKeyZVILZAFQQUNIOU-MRXNPFEDSA-N
XLogP3.11
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776550
N-(1,1-diphenylpropan-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55588897
N-[(1R)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9330254
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019343
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2,3,4-trimethoxybenzoate
CID 7758365
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019120
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(4-phenylphenyl)acetate
CID 7703814
(2R)-2-phenyl-2-[3-(3,4,5-trimethoxyphenyl)propanoylamino]acetic acid
CID 119367644
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(phenylcarbamoylamino)propanoate
CID 7805374
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776426

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 7776286) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is ZVILZAFQQUNIOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29NO6/c1-16(18-8-6-5-7-9-18)14-24-21(25)15-30-22(26)11-10-17-12-19(27-2)23(29-4)20(13-17)28-3/h5-9,12-13,16H,10-11,14-15H2,1-4H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 415.49 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 7776286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).