ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate

C21H24N2O4 — CID 126429251

IUPACethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)N(C)[C@@H](C)CC(N)=O)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-27-21(26)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(25)23(3)14(2)13-19(22)24/h5-12,14H,4,13H2,1-3H3,(H2,22,24)/t14-/m0/s1
InChIKeyWFNCTCRKBXXIHN-AWEZNQCLSA-N
MW368.43 g/mol
LogP2.87
Rot. Bonds7

About ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate

ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate (PubChem CID 126429251) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate
PubChem CID126429251
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)N(C)[C@@H](C)CC(N)=O)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-4-27-21(26)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(25)23(3)14(2)13-19(22)24/h5-12,14H,4,13H2,1-3H3,(H2,22,24)/t14-/m0/s1
InChIKeyWFNCTCRKBXXIHN-AWEZNQCLSA-N
XLogP2.87
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate with MolForge

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Related Compounds

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ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
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ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
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ethyl 4-(4-trimethylsilylphenyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate (CID 126429251) is ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(=O)N(C)[C@@H](C)CC(N)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?
The InChIKey is WFNCTCRKBXXIHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-27-21(26)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(25)23(3)14(2)13-19(22)24/h5-12,14H,4,13H2,1-3H3,(H2,22,24)/t14-/m0/s1.
What are the key properties of ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?
ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 126429251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).