methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate

C17H23N3O5S — CID 59722434

IUPACmethyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1ccc(NC(=O)CNC(C)=O)cc1
InChIInChI=1S/C17H23N3O5S/c1-11(21)18-10-15(22)19-13-6-4-12(5-7-13)16(23)20-14(8-9-26-3)17(24)25-2/h4-7,14H,8-10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyNXCNRXYIDTUVJN-CQSZACIVSA-N
MW381.45 g/mol
LogP0.79
Rot. Bonds9

About methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59722434) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID59722434
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Namemethyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1ccc(NC(=O)CNC(C)=O)cc1
InChIInChI=1S/C17H23N3O5S/c1-11(21)18-10-15(22)19-13-6-4-12(5-7-13)16(23)20-14(8-9-26-3)17(24)25-2/h4-7,14H,8-10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyNXCNRXYIDTUVJN-CQSZACIVSA-N
XLogP0.79
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862368
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3543460
methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
CID 9427205
N-[2-[[1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 52988582
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate (CID 59722434) is methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)c1ccc(NC(=O)CNC(C)=O)cc1.
What is the InChIKey of methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NXCNRXYIDTUVJN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11(21)18-10-15(22)19-13-6-4-12(5-7-13)16(23)20-14(8-9-26-3)17(24)25-2/h4-7,14H,8-10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 381.45 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59722434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).