(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate

C23H20Cl2FNO2 — CID 176897825

IUPAC(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate
SMILESO=C(OCc1ccc(F)cc1)[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20Cl2FNO2/c24-19-9-8-18(21(25)13-19)14-27-22(12-16-4-2-1-3-5-16)23(28)29-15-17-6-10-20(26)11-7-17/h1-11,13,22,27H,12,14-15H2/t22-/m0/s1
InChIKeyBTQCFLPOTQXTFO-QFIPXVFZSA-N
MW432.32 g/mol
LogP5.58
Rot. Bonds8

About (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate

(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate (PubChem CID 176897825) has the molecular formula C23H20Cl2FNO2 and a molecular weight of 432.32 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate
PubChem CID176897825
Molecular FormulaC23H20Cl2FNO2
Molecular Weight432.32 g/mol
Exact Mass431.09
IUPAC Name(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate
SMILESO=C(OCc1ccc(F)cc1)[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20Cl2FNO2/c24-19-9-8-18(21(25)13-19)14-27-22(12-16-4-2-1-3-5-16)23(28)29-15-17-6-10-20(26)11-7-17/h1-11,13,22,27H,12,14-15H2/t22-/m0/s1
InChIKeyBTQCFLPOTQXTFO-QFIPXVFZSA-N
XLogP5.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
(2S)-2-[(2-chloro-4-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610186
N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215179
benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate
CID 126591111
benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 141301976
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 166643841
(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578858
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate?
The IUPAC name of (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate (CID 176897825) is (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate?
The canonical SMILES for (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate is O=C(OCc1ccc(F)cc1)[C@H](Cc1ccccc1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate?
The InChIKey is BTQCFLPOTQXTFO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20Cl2FNO2/c24-19-9-8-18(21(25)13-19)14-27-22(12-16-4-2-1-3-5-16)23(28)29-15-17-6-10-20(26)11-7-17/h1-11,13,22,27H,12,14-15H2/t22-/m0/s1.
What are the key properties of (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate?
(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate has a molecular weight of 432.32 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 176897825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).