[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate

C20H22ClN3O4 — CID 154775288

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C(=O)Nc1ccc(Cl)cn1)c1ccc(C)cc1
InChIInChI=1S/C20H22ClN3O4/c1-12-4-6-15(7-5-12)17(23-14(3)25)10-19(26)28-13(2)20(27)24-18-9-8-16(21)11-22-18/h4-9,11,13,17H,10H2,1-3H3,(H,23,25)(H,22,24,27)
InChIKeyVZGFANLNHFRYJN-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.18
Rot. Bonds7

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate (PubChem CID 154775288) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
PubChem CID154775288
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)OC(C)C(=O)Nc1ccc(Cl)cn1)c1ccc(C)cc1
InChIInChI=1S/C20H22ClN3O4/c1-12-4-6-15(7-5-12)17(23-14(3)25)10-19(26)28-13(2)20(27)24-18-9-8-16(21)11-22-18/h4-9,11,13,17H,10H2,1-3H3,(H,23,25)(H,22,24,27)
InChIKeyVZGFANLNHFRYJN-UHFFFAOYSA-N
XLogP3.18
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 41044858
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227874
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818717
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46625327
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819689
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378833
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229608
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763681
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 26478633
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821819
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791568

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate (CID 154775288) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate is CC(=O)NC(CC(=O)OC(C)C(=O)Nc1ccc(Cl)cn1)c1ccc(C)cc1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate?
The InChIKey is VZGFANLNHFRYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-12-4-6-15(7-5-12)17(23-14(3)25)10-19(26)28-13(2)20(27)24-18-9-8-16(21)11-22-18/h4-9,11,13,17H,10H2,1-3H3,(H,23,25)(H,22,24,27).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate has a molecular weight of 403.87 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 154775288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).