methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate

C18H21NO3 — CID 59698057

IUPACmethyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](C)O
InChIInChI=1S/C18H21NO3/c1-13(20)17(18(21)22-2)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17,19-20H,12H2,1-2H3/t13-,17+/m1/s1
InChIKeyWAFINHXNTHPTJV-DYVFJYSZSA-N
MW299.37 g/mol
LogP2.37
Rot. Bonds6

About methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate

methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate (PubChem CID 59698057) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate
PubChem CID59698057
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](C)O
InChIInChI=1S/C18H21NO3/c1-13(20)17(18(21)22-2)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17,19-20H,12H2,1-2H3/t13-,17+/m1/s1
InChIKeyWAFINHXNTHPTJV-DYVFJYSZSA-N
XLogP2.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate (CID 59698057) is methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate is COC(=O)[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate?
The InChIKey is WAFINHXNTHPTJV-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(20)17(18(21)22-2)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17,19-20H,12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate?
methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate has a molecular weight of 299.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate is sourced from PubChem (CID 59698057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).