ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C20H23NO5 — CID 10522314

IUPACethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-3-25-19(22)18(13-15-9-11-17(24-2)12-10-15)21-20(23)26-14-16-7-5-4-6-8-16/h4-12,18H,3,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyNTXSALYLWCCBIE-SFHVURJKSA-N
MW357.41 g/mol
LogP3.10
Rot. Bonds8

About ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10522314) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10522314
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-3-25-19(22)18(13-15-9-11-17(24-2)12-10-15)21-20(23)26-14-16-7-5-4-6-8-16/h4-12,18H,3,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyNTXSALYLWCCBIE-SFHVURJKSA-N
XLogP3.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2-aminophenyl)sulfanyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68606818

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 10522314) is ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NTXSALYLWCCBIE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-19(22)18(13-15-9-11-17(24-2)12-10-15)21-20(23)26-14-16-7-5-4-6-8-16/h4-12,18H,3,13-14H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 357.41 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10522314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).