4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid

C18H20ClNO3 — CID 70687820

IUPAC4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESC[C@H](NC(CC(O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H20ClNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16-17,20-21H,11H2,1H3,(H,22,23)/t12-,16?,17?/m0/s1
InChIKeyXEIVNVLGRBAYEH-CDEQTRAXSA-N
MW333.82 g/mol
LogP3.57
Rot. Bonds7

About 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid

4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid (PubChem CID 70687820) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid
PubChem CID70687820
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESC[C@H](NC(CC(O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H20ClNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16-17,20-21H,11H2,1H3,(H,22,23)/t12-,16?,17?/m0/s1
InChIKeyXEIVNVLGRBAYEH-CDEQTRAXSA-N
XLogP3.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid (CID 70687820) is 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid is C[C@H](NC(CC(O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The InChIKey is XEIVNVLGRBAYEH-CDEQTRAXSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16-17,20-21H,11H2,1H3,(H,22,23)/t12-,16?,17?/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 70687820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).