2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

C46H46N2O8 — CID 70052608

IUPAC2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(N)C(O)(c1ccccc1)c1ccccc1.O=C(N[C@@H](C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C31H29NO7.C15H17NO/c33-29(28(30(34)35)32-31(36)39-21-24-14-8-3-9-15-24)25-16-17-26(37-19-22-10-4-1-5-11-22)27(18-25)38-20-23-12-6-2-7-13-23;1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h1-18,28-29,33H,19-21H2,(H,32,36)(H,34,35);2-12,17H,16H2,1H3/t28-,29?;/m1./s1
InChIKeyPRYQBXSSUHKXSQ-YJFCFDRXSA-N
MW754.88 g/mol
LogP7.53
Rot. Bonds15

About 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid

2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70052608) has the molecular formula C46H46N2O8 and a molecular weight of 754.88 g/mol. Its IUPAC name is 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID70052608
Molecular FormulaC46H46N2O8
Molecular Weight754.88 g/mol
Exact Mass754.33
IUPAC Name2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(N)C(O)(c1ccccc1)c1ccccc1.O=C(N[C@@H](C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1
InChIInChI=1S/C31H29NO7.C15H17NO/c33-29(28(30(34)35)32-31(36)39-21-24-14-8-3-9-15-24)25-16-17-26(37-19-22-10-4-1-5-11-22)27(18-25)38-20-23-12-6-2-7-13-23;1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h1-18,28-29,33H,19-21H2,(H,32,36)(H,34,35);2-12,17H,16H2,1H3/t28-,29?;/m1./s1
InChIKeyPRYQBXSSUHKXSQ-YJFCFDRXSA-N
XLogP7.53
TPSA160.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 57.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 54568424
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 11429645
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125457923
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11750488
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70052608) is 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is CC(N)C(O)(c1ccccc1)c1ccccc1.O=C(N[C@@H](C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1.
What is the InChIKey of 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PRYQBXSSUHKXSQ-YJFCFDRXSA-N. The full InChI is InChI=1S/C31H29NO7.C15H17NO/c33-29(28(30(34)35)32-31(36)39-21-24-14-8-3-9-15-24)25-16-17-26(37-19-22-10-4-1-5-11-22)27(18-25)38-20-23-12-6-2-7-13-23;1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h1-18,28-29,33H,19-21H2,(H,32,36)(H,34,35);2-12,17H,16H2,1H3/t28-,29?;/m1./s1.
What are the key properties of 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid?
2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 754.88 g/mol, XLogP of 7.53, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1-diphenylpropan-1-ol;(2R)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70052608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).