ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C26H29NO3 — CID 10873161

IUPACethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILES[2H][C@@H](C(=O)OCC)[C@H](N[C@H](C)c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-3-29-26(28)18-25(27-20(2)22-12-8-5-9-13-22)23-14-16-24(17-15-23)30-19-21-10-6-4-7-11-21/h4-17,20,25,27H,3,18-19H2,1-2H3/t20-,25+/m1/s1/i18D/t18-,20-,25+
InChIKeyRDRFOTPLRMWJCB-YEYHPDEMSA-N
MW404.53 g/mol
LogP5.61
Rot. Bonds10

About ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 10873161) has the molecular formula C26H29NO3 and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID10873161
Molecular FormulaC26H29NO3
Molecular Weight404.53 g/mol
Exact Mass404.22
IUPAC Nameethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILES[2H][C@@H](C(=O)OCC)[C@H](N[C@H](C)c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-3-29-26(28)18-25(27-20(2)22-12-8-5-9-13-22)23-14-16-24(17-15-23)30-19-21-10-6-4-7-11-21/h4-17,20,25,27H,3,18-19H2,1-2H3/t20-,25+/m1/s1/i18D/t18-,20-,25+
InChIKeyRDRFOTPLRMWJCB-YEYHPDEMSA-N
XLogP5.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
2-[[(1R)-1-phenylethyl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 69303198
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
(2S)-2-[1-(4-ethoxyphenyl)ethylamino]-2-phenylethanol
CID 103784132
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
1-(4-phenylmethoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066972
ethyl (3S)-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
CID 101157279
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
2-amino-N-[(1S)-1-(4-phenylmethoxyphenyl)propyl]butanamide
CID 140974460

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 10873161) is ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is [2H][C@@H](C(=O)OCC)[C@H](N[C@H](C)c1ccccc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is RDRFOTPLRMWJCB-YEYHPDEMSA-N. The full InChI is InChI=1S/C26H29NO3/c1-3-29-26(28)18-25(27-20(2)22-12-8-5-9-13-22)23-14-16-24(17-15-23)30-19-21-10-6-4-7-11-21/h4-17,20,25,27H,3,18-19H2,1-2H3/t20-,25+/m1/s1/i18D/t18-,20-,25+.
What are the key properties of ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 404.53 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-deuterio-3-[[(1R)-1-phenylethyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 10873161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).