[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate

C16H21N3O5 — CID 8611118

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc1
InChIInChI=1S/C16H21N3O5/c1-9(2)14(15(22)19-16(17)23)24-13(21)8-11-4-6-12(7-5-11)18-10(3)20/h4-7,9,14H,8H2,1-3H3,(H,18,20)(H3,17,19,22,23)/t14-/m0/s1
InChIKeyBKFQPOZREPGONA-AWEZNQCLSA-N
MW335.36 g/mol
LogP0.95
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate (PubChem CID 8611118) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate
PubChem CID8611118
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc1
InChIInChI=1S/C16H21N3O5/c1-9(2)14(15(22)19-16(17)23)24-13(21)8-11-4-6-12(7-5-11)18-10(3)20/h4-7,9,14H,8H2,1-3H3,(H,18,20)(H3,17,19,22,23)/t14-/m0/s1
InChIKeyBKFQPOZREPGONA-AWEZNQCLSA-N
XLogP0.95
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-thiophen-3-ylacetate
CID 7968677
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609589
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8671590
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
(2-amino-2-oxoethyl) 2-(4-acetamidophenyl)acetate
CID 8608168
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611777
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061147
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 32915458
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate (CID 8611118) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate is CC(=O)Nc1ccc(CC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate?
The InChIKey is BKFQPOZREPGONA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-9(2)14(15(22)19-16(17)23)24-13(21)8-11-4-6-12(7-5-11)18-10(3)20/h4-7,9,14H,8H2,1-3H3,(H,18,20)(H3,17,19,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate has a molecular weight of 335.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-acetamidophenyl)acetate is sourced from PubChem (CID 8611118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).