4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

C18H17NO5 — CID 7296552

IUPAC4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H17NO5/c1-12(16(20)19-15-6-4-3-5-7-15)24-18(22)14-10-8-13(9-11-14)17(21)23-2/h3-12H,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyRTLARRBFLRXIEC-LBPRGKRZSA-N
MW327.34 g/mol
LogP2.66
Rot. Bonds5

About 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7296552) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID7296552
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H17NO5/c1-12(16(20)19-15-6-4-3-5-7-15)24-18(22)14-10-8-13(9-11-14)17(21)23-2/h3-12H,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyRTLARRBFLRXIEC-LBPRGKRZSA-N
XLogP2.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[(2R)-1-anilino-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833960
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7296552) is 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is RTLARRBFLRXIEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(16(20)19-15-6-4-3-5-7-15)24-18(22)14-10-8-13(9-11-14)17(21)23-2/h3-12H,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7296552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).