methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate

C14H18N2O4S — CID 8766289

IUPACmethyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9(21-8-7-12(17)20-2)14(19)16-11-5-3-10(4-6-11)13(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)(H,16,19)/t9-/m0/s1
InChIKeyLAWKPPRKOGDGLY-VIFPVBQESA-N
MW310.38 g/mol
LogP1.41
Rot. Bonds7

About methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate

methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate (PubChem CID 8766289) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
PubChem CID8766289
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H18N2O4S/c1-9(21-8-7-12(17)20-2)14(19)16-11-5-3-10(4-6-11)13(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)(H,16,19)/t9-/m0/s1
InChIKeyLAWKPPRKOGDGLY-VIFPVBQESA-N
XLogP1.41
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate with MolForge

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Related Compounds

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methyl 3-[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
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methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate
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4-[[(2S)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]benzamide
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4-[2-[4-(butanoylamino)phenyl]sulfanylpropanoylamino]benzamide
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4-[(3-amino-2-methoxypropanoyl)amino]benzamide
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4-[(2-amino-3-methylpentanoyl)amino]benzamide
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4-[[(2S)-2-chloropropanoyl]amino]benzamide
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4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
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4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate (CID 8766289) is methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate is COC(=O)CCS[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The InChIKey is LAWKPPRKOGDGLY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(21-8-7-12(17)20-2)14(19)16-11-5-3-10(4-6-11)13(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)(H,16,19)/t9-/m0/s1.
What are the key properties of methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate has a molecular weight of 310.38 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 8766289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).