[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate

C20H20N2O6S — CID 8001329

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C20H20N2O6S/c1-12(18(21)24)28-20(26)15-5-3-4-6-16(15)29-11-17(23)22-14-9-7-13(8-10-14)19(25)27-2/h3-10,12H,11H2,1-2H3,(H2,21,24)(H,22,23)/t12-/m0/s1
InChIKeyHZYTWHLKFPKWMI-LBPRGKRZSA-N
MW416.46 g/mol
LogP2.23
Rot. Bonds8

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 8001329) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID8001329
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C20H20N2O6S/c1-12(18(21)24)28-20(26)15-5-3-4-6-16(15)29-11-17(23)22-14-9-7-13(8-10-14)19(25)27-2/h3-10,12H,11H2,1-2H3,(H2,21,24)(H,22,23)/t12-/m0/s1
InChIKeyHZYTWHLKFPKWMI-LBPRGKRZSA-N
XLogP2.23
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55420905
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42973205
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
methyl 4-[[2-(2-carbamoylanilino)acetyl]amino]benzoate
CID 30637236
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 40943389

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate (CID 8001329) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate is COC(=O)c1ccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(N)=O)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is HZYTWHLKFPKWMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12(18(21)24)28-20(26)15-5-3-4-6-16(15)29-11-17(23)22-14-9-7-13(8-10-14)19(25)27-2/h3-10,12H,11H2,1-2H3,(H2,21,24)(H,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 416.46 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 8001329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).