(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid

C30H27NO6 — CID 54568424

IUPAC(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H27NO6/c32-28(27(30(34)35)31-29(33)23-14-8-3-9-15-23)24-16-17-25(36-19-21-10-4-1-5-11-21)26(18-24)37-20-22-12-6-2-7-13-22/h1-18,27-28,32H,19-20H2,(H,31,33)(H,34,35)/t27-,28?/m0/s1
InChIKeyZVMOPHBSJZNQJO-MBMZGMDYSA-N
MW497.55 g/mol
LogP4.76
Rot. Bonds11

About (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid

(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid (PubChem CID 54568424) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
PubChem CID54568424
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H27NO6/c32-28(27(30(34)35)31-29(33)23-14-8-3-9-15-23)24-16-17-25(36-19-21-10-4-1-5-11-21)26(18-24)37-20-22-12-6-2-7-13-22/h1-18,27-28,32H,19-20H2,(H,31,33)(H,34,35)/t27-,28?/m0/s1
InChIKeyZVMOPHBSJZNQJO-MBMZGMDYSA-N
XLogP4.76
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70052608
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 18890174
(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 11429645
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
(2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoic acid
CID 54368898
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid (CID 54568424) is (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid is O=C(N[C@H](C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid?
The InChIKey is ZVMOPHBSJZNQJO-MBMZGMDYSA-N. The full InChI is InChI=1S/C30H27NO6/c32-28(27(30(34)35)31-29(33)23-14-8-3-9-15-23)24-16-17-25(36-19-21-10-4-1-5-11-21)26(18-24)37-20-22-12-6-2-7-13-22/h1-18,27-28,32H,19-20H2,(H,31,33)(H,34,35)/t27-,28?/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid?
(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid has a molecular weight of 497.55 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 54568424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).