benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate

C31H29NO4 — CID 124746412

IUPACbenzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate
SMILESO=C(Cc1ccccc1)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H29NO4/c33-30(21-24-11-4-1-5-12-24)32-29(31(34)36-23-26-15-8-3-9-16-26)20-27-17-10-18-28(19-27)35-22-25-13-6-2-7-14-25/h1-19,29H,20-23H2,(H,32,33)/t29-/m1/s1
InChIKeyLIFRYIXDZYCNJF-GDLZYMKVSA-N
MW479.58 g/mol
LogP5.28
Rot. Bonds11

About benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate

benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate (PubChem CID 124746412) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate
PubChem CID124746412
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Namebenzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate
SMILESO=C(Cc1ccccc1)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H29NO4/c33-30(21-24-11-4-1-5-12-24)32-29(31(34)36-23-26-15-8-3-9-16-26)20-27-17-10-18-28(19-27)35-22-25-13-6-2-7-14-25/h1-19,29H,20-23H2,(H,32,33)/t29-/m1/s1
InChIKeyLIFRYIXDZYCNJF-GDLZYMKVSA-N
XLogP5.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 101232758

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate?
The IUPAC name of benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate (CID 124746412) is benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate?
The canonical SMILES for benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate is O=C(Cc1ccccc1)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate?
The InChIKey is LIFRYIXDZYCNJF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29NO4/c33-30(21-24-11-4-1-5-12-24)32-29(31(34)36-23-26-15-8-3-9-16-26)20-27-17-10-18-28(19-27)35-22-25-13-6-2-7-14-25/h1-19,29H,20-23H2,(H,32,33)/t29-/m1/s1.
What are the key properties of benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate?
benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate has a molecular weight of 479.58 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 124746412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).