(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C20H22ClNO5 — CID 18135379

IUPAC(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC(C(N)=O)c2ccccc2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H22ClNO5/c1-12(2)11-26-18-15(21)9-14(10-16(18)25-3)20(24)27-17(19(22)23)13-7-5-4-6-8-13/h4-10,12,17H,11H2,1-3H3,(H2,22,23)
InChIKeyUVVDYOXRCYVDFI-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.77
Rot. Bonds8

About (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 18135379) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID18135379
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC(C(N)=O)c2ccccc2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H22ClNO5/c1-12(2)11-26-18-15(21)9-14(10-16(18)25-3)20(24)27-17(19(22)23)13-7-5-4-6-8-13/h4-10,12,17H,11H2,1-3H3,(H2,22,23)
InChIKeyUVVDYOXRCYVDFI-UHFFFAOYSA-N
XLogP3.77
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-3-chloro-5-methoxy-N-methyl-4-(2-methylpropoxy)benzamide
CID 56566598
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 46624157
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 41278695
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
2-[2-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]phenyl]acetic acid
CID 119218308
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
CID 42978003
3-chloro-5-methoxy-N-(2-methylphenyl)-4-(2-methylpropoxy)benzamide
CID 2599000
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 43031874
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876
2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 2439835
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 9457812

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 18135379) is (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OC(C(N)=O)c2ccccc2)cc(Cl)c1OCC(C)C.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is UVVDYOXRCYVDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-12(2)11-26-18-15(21)9-14(10-16(18)25-3)20(24)27-17(19(22)23)13-7-5-4-6-8-13/h4-10,12,17H,11H2,1-3H3,(H2,22,23).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 391.85 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 18135379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).