methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

C32H31NO7 — CID 67862955

IUPACmethyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C32H31NO7/c1-37-31(35)29(33-32(36)40-22-25-15-9-4-10-16-25)30(34)26-17-18-27(38-20-23-11-5-2-6-12-23)28(19-26)39-21-24-13-7-3-8-14-24/h2-19,29-30,34H,20-22H2,1H3,(H,33,36)/t29-,30?/m0/s1
InChIKeyWWAJJNLLRXJZRA-UFXYQILXSA-N
MW541.60 g/mol
LogP5.35
Rot. Bonds12

About methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 67862955) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID67862955
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Namemethyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C32H31NO7/c1-37-31(35)29(33-32(36)40-22-25-15-9-4-10-16-25)30(34)26-17-18-27(38-20-23-11-5-2-6-12-23)28(19-26)39-21-24-13-7-3-8-14-24/h2-19,29-30,34H,20-22H2,1H3,(H,33,36)/t29-,30?/m0/s1
InChIKeyWWAJJNLLRXJZRA-UFXYQILXSA-N
XLogP5.35
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70052608
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 54568424
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(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
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (CID 67862955) is methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WWAJJNLLRXJZRA-UFXYQILXSA-N. The full InChI is InChI=1S/C32H31NO7/c1-37-31(35)29(33-32(36)40-22-25-15-9-4-10-16-25)30(34)26-17-18-27(38-20-23-11-5-2-6-12-23)28(19-26)39-21-24-13-7-3-8-14-24/h2-19,29-30,34H,20-22H2,1H3,(H,33,36)/t29-,30?/m0/s1.
What are the key properties of methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 541.60 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 67862955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).