[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate

C29H32N2O3 — CID 139194947

IUPAC[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate
SMILESCO.N[C@@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1.O=C([O-])Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H16N2.C14H12O2.CH4O/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2/h1-10,13-14H,15-16H2;1-9H,10H2,(H,15,16);2H,1H3/t13-,14-;;/m0../s1
InChIKeyYQSFTQIQIGMJPV-AXEKQOJOSA-N
MW456.59 g/mol
LogP2.92
Rot. Bonds6

About [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate

[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate (PubChem CID 139194947) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate
PubChem CID139194947
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate
SMILESCO.N[C@@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1.O=C([O-])Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H16N2.C14H12O2.CH4O/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2/h1-10,13-14H,15-16H2;1-9H,10H2,(H,15,16);2H,1H3/t13-,14-;;/m0../s1
InChIKeyYQSFTQIQIGMJPV-AXEKQOJOSA-N
XLogP2.92
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate with MolForge

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Related Compounds

2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid
CID 161063188
1-aminopropan-1-ol;2-(4-phenylphenyl)acetic acid;hydrochloride
CID 86623035
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
lithium 2-phenylacetate
CID 19205773
N-benzhydryl-N-methyl-2-(4-phenylphenyl)acetamide
CID 2103734
bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide
CID 71439210
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
2-[4-[[(2S)-2-phenylbutanoyl]amino]phenyl]acetate
CID 6955755
N-[(1R)-2-methyl-1-phenylpropyl]-2-(4-phenylphenyl)acetamide
CID 2215611
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate?
The IUPAC name of [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate (CID 139194947) is [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate is CO.N[C@@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1.O=C([O-])Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate?
The InChIKey is YQSFTQIQIGMJPV-AXEKQOJOSA-N. The full InChI is InChI=1S/C14H16N2.C14H12O2.CH4O/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2/h1-10,13-14H,15-16H2;1-9H,10H2,(H,15,16);2H,1H3/t13-,14-;;/m0../s1.
What are the key properties of [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate?
[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate has a molecular weight of 456.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate is sourced from PubChem (CID 139194947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).