[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate

C18H25ClN2O4 — CID 46625327

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O4/c1-11(17(24)21-18(3,4)5)25-16(23)10-15(20-12(2)22)13-6-8-14(19)9-7-13/h6-9,11,15H,10H2,1-5H3,(H,20,22)(H,21,24)
InChIKeyWASUKQLYMZFBCC-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.75
Rot. Bonds6

About [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate (PubChem CID 46625327) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
PubChem CID46625327
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O4/c1-11(17(24)21-18(3,4)5)25-16(23)10-15(20-12(2)22)13-6-8-14(19)9-7-13/h6-9,11,15H,10H2,1-5H3,(H,20,22)(H,21,24)
InChIKeyWASUKQLYMZFBCC-UHFFFAOYSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818717
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 154775288
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 41044858
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(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
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
(2-oxo-1,2-diphenylethyl) 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030545

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate (CID 46625327) is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OC(C)C(=O)NC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
The InChIKey is WASUKQLYMZFBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-11(17(24)21-18(3,4)5)25-16(23)10-15(20-12(2)22)13-6-8-14(19)9-7-13/h6-9,11,15H,10H2,1-5H3,(H,20,22)(H,21,24).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate has a molecular weight of 368.86 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 46625327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).