[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C18H25N3O6S — CID 7982678

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C18H25N3O6S/c1-11(15(22)21-18(25)19-2)27-17(24)13(9-10-28-4)20-16(23)12-7-5-6-8-14(12)26-3/h5-8,11,13H,9-10H2,1-4H3,(H,20,23)(H2,19,21,22,25)/t11-,13+/m1/s1
InChIKeyXCZVXGYXYLMRDE-YPMHNXCESA-N
MW411.48 g/mol
LogP0.93
Rot. Bonds9

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982678) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982678
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C18H25N3O6S/c1-11(15(22)21-18(25)19-2)27-17(24)13(9-10-28-4)20-16(23)12-7-5-6-8-14(12)26-3/h5-8,11,13H,9-10H2,1-4H3,(H,20,23)(H2,19,21,22,25)/t11-,13+/m1/s1
InChIKeyXCZVXGYXYLMRDE-YPMHNXCESA-N
XLogP0.93
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
2-methoxy-N-[4-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 9110835
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55494786

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982678) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is CNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](CCSC)NC(=O)c1ccccc1OC.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XCZVXGYXYLMRDE-YPMHNXCESA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-11(15(22)21-18(25)19-2)27-17(24)13(9-10-28-4)20-16(23)12-7-5-6-8-14(12)26-3/h5-8,11,13H,9-10H2,1-4H3,(H,20,23)(H2,19,21,22,25)/t11-,13+/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 411.48 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).