benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate

C31H29NO5 — CID 14420293

IUPACbenzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H29NO5/c33-30(36-22-26-12-6-2-7-13-26)29(32-31(34)37-23-27-14-8-3-9-15-27)20-24-16-18-28(19-17-24)35-21-25-10-4-1-5-11-25/h1-19,29H,20-23H2,(H,32,34)/t29-/m0/s1
InChIKeyDLWUGYXXBQGKMD-LJAQVGFWSA-N
MW495.58 g/mol
LogP5.85
Rot. Bonds11

About benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate

benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 14420293) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID14420293
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Namebenzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H29NO5/c33-30(36-22-26-12-6-2-7-13-26)29(32-31(34)37-23-27-14-8-3-9-15-27)20-24-16-18-28(19-17-24)35-21-25-10-4-1-5-11-25/h1-19,29H,20-23H2,(H,32,34)/t29-/m0/s1
InChIKeyDLWUGYXXBQGKMD-LJAQVGFWSA-N
XLogP5.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
(2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 102428389
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126008384

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate (CID 14420293) is benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is DLWUGYXXBQGKMD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29NO5/c33-30(36-22-26-12-6-2-7-13-26)29(32-31(34)37-23-27-14-8-3-9-15-27)20-24-16-18-28(19-17-24)35-21-25-10-4-1-5-11-25/h1-19,29H,20-23H2,(H,32,34)/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 495.58 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 14420293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).