[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate

C18H17NO5 — CID 42040137

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OCC(N)=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-12(17(21)13-5-3-2-4-6-13)24-18(22)14-7-9-15(10-8-14)23-11-16(19)20/h2-10,12H,11H2,1H3,(H2,19,20)/t12-/m0/s1
InChIKeyBVHHGLPMKWXFTJ-LBPRGKRZSA-N
MW327.34 g/mol
LogP1.98
Rot. Bonds7

About [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate

[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 42040137) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID42040137
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OCC(N)=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-12(17(21)13-5-3-2-4-6-13)24-18(22)14-7-9-15(10-8-14)23-11-16(19)20/h2-10,12H,11H2,1H3,(H2,19,20)/t12-/m0/s1
InChIKeyBVHHGLPMKWXFTJ-LBPRGKRZSA-N
XLogP1.98
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8850321
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethylphenoxy)acetate
CID 55316789
(1-oxo-1-phenylpropan-2-yl) 2-(4-propanoylphenoxy)acetate
CID 55318248
4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
CID 21249128
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 4065981
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678741
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678747
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate (CID 42040137) is [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate is C[C@H](OC(=O)c1ccc(OCC(N)=O)cc1)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is BVHHGLPMKWXFTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(17(21)13-5-3-2-4-6-13)24-18(22)14-7-9-15(10-8-14)23-11-16(19)20/h2-10,12H,11H2,1H3,(H2,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 327.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 42040137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).