[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate

C17H23ClN2O4 — CID 46818717

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C(=O)NC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-10(2)19-17(23)11(3)24-16(22)9-15(20-12(4)21)13-5-7-14(18)8-6-13/h5-8,10-11,15H,9H2,1-4H3,(H,19,23)(H,20,21)
InChIKeyWXMJHEPXVCKYMI-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.36
Rot. Bonds7

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 46818717) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID46818717
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C(=O)NC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-10(2)19-17(23)11(3)24-16(22)9-15(20-12(4)21)13-5-7-14(18)8-6-13/h5-8,10-11,15H,9H2,1-4H3,(H,19,23)(H,20,21)
InChIKeyWXMJHEPXVCKYMI-UHFFFAOYSA-N
XLogP2.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46625327
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 154775288
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 41044858
(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030545

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate (CID 46818717) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OC(C)C(=O)NC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is WXMJHEPXVCKYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-10(2)19-17(23)11(3)24-16(22)9-15(20-12(4)21)13-5-7-14(18)8-6-13/h5-8,10-11,15H,9H2,1-4H3,(H,19,23)(H,20,21).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 354.83 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 46818717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).