(2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid

C19H23NO4 — CID 20803347

IUPAC(2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid
SMILESCCO[C@H](C(=O)O)[C@H](O)c1ccc(-c2cccc(CNC)c2)cc1
InChIInChI=1S/C19H23NO4/c1-3-24-18(19(22)23)17(21)15-9-7-14(8-10-15)16-6-4-5-13(11-16)12-20-2/h4-11,17-18,20-21H,3,12H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyQKBFJCBACOAPCG-MSOLQXFVSA-N
MW329.40 g/mol
LogP2.60
Rot. Bonds8

About (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid

(2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid (PubChem CID 20803347) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid
PubChem CID20803347
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid
SMILESCCO[C@H](C(=O)O)[C@H](O)c1ccc(-c2cccc(CNC)c2)cc1
InChIInChI=1S/C19H23NO4/c1-3-24-18(19(22)23)17(21)15-9-7-14(8-10-15)16-6-4-5-13(11-16)12-20-2/h4-11,17-18,20-21H,3,12H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyQKBFJCBACOAPCG-MSOLQXFVSA-N
XLogP2.60
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate
CID 86588727
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 173404118
1-[3-(3,4-dimethylphenyl)phenyl]-N-methylmethanamine
CID 61034041
[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid
CID 67304808
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
[3-[3-(methylaminomethyl)phenyl]phenyl]methanamine
CID 58788121
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid
CID 67304813
1-(1-ethoxyethoxy)ethanol;N-methyl-1-phenylmethanamine
CID 23224540
2-ethoxy-3-hydroxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22233049

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid (CID 20803347) is (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid is CCO[C@H](C(=O)O)[C@H](O)c1ccc(-c2cccc(CNC)c2)cc1.
What is the InChIKey of (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid?
The InChIKey is QKBFJCBACOAPCG-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-24-18(19(22)23)17(21)15-9-7-14(8-10-15)16-6-4-5-13(11-16)12-20-2/h4-11,17-18,20-21H,3,12H2,1-2H3,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid?
(2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 20803347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).