[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C19H21ClN4O4S — CID 55494786

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OC(C)C(=O)Nc1ncccn1
InChIInChI=1S/C19H21ClN4O4S/c1-12(16(25)24-19-21-9-5-10-22-19)28-18(27)15(8-11-29-2)23-17(26)13-6-3-4-7-14(13)20/h3-7,9-10,12,15H,8,11H2,1-2H3,(H,23,26)(H,21,22,24,25)
InChIKeyKNPLLYFTZAWXEN-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.55
Rot. Bonds9

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55494786) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55494786
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OC(C)C(=O)Nc1ncccn1
InChIInChI=1S/C19H21ClN4O4S/c1-12(16(25)24-19-21-9-5-10-22-19)28-18(27)15(8-11-29-2)23-17(26)13-6-3-4-7-14(13)20/h3-7,9-10,12,15H,8,11H2,1-2H3,(H,23,26)(H,21,22,24,25)
InChIKeyKNPLLYFTZAWXEN-UHFFFAOYSA-N
XLogP2.55
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347321
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347320
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982678

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55494786) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OC(C)C(=O)Nc1ncccn1.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is KNPLLYFTZAWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c1-12(16(25)24-19-21-9-5-10-22-19)28-18(27)15(8-11-29-2)23-17(26)13-6-3-4-7-14(13)20/h3-7,9-10,12,15H,8,11H2,1-2H3,(H,23,26)(H,21,22,24,25).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 436.92 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55494786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).