methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate

C22H31N3O6S — CID 87515567

IUPACmethyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate
SMILESCOC(=O)[C@](N)(CNC(=O)c1ccccc1)C(=O)C(C)(C)NC(=O)[C@@H](SC(C)=O)C(C)C
InChIInChI=1S/C22H31N3O6S/c1-13(2)16(32-14(3)26)18(28)25-21(4,5)19(29)22(23,20(30)31-6)12-24-17(27)15-10-8-7-9-11-15/h7-11,13,16H,12,23H2,1-6H3,(H,24,27)(H,25,28)/t16-,22-/m0/s1
InChIKeyDGMFYHLVTORFMN-AOMKIAJQSA-N
MW465.57 g/mol
LogP1.06
Rot. Bonds10

About methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate

methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate (PubChem CID 87515567) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate
PubChem CID87515567
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Namemethyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate
SMILESCOC(=O)[C@](N)(CNC(=O)c1ccccc1)C(=O)C(C)(C)NC(=O)[C@@H](SC(C)=O)C(C)C
InChIInChI=1S/C22H31N3O6S/c1-13(2)16(32-14(3)26)18(28)25-21(4,5)19(29)22(23,20(30)31-6)12-24-17(27)15-10-8-7-9-11-15/h7-11,13,16H,12,23H2,1-6H3,(H,24,27)(H,25,28)/t16-,22-/m0/s1
InChIKeyDGMFYHLVTORFMN-AOMKIAJQSA-N
XLogP1.06
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]-3-benzamidopropanoate
CID 10110320
dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate
CID 131842932
N-(2-hydroxy-2,3-dimethylbutyl)benzamide
CID 111484208
[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 22253093
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
N-[1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]benzamide
CID 82724139
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
CID 24864253
methyl (2S)-2-[(2-benzamido-2-methylpropanoyl)amino]-3-methylbutanoate
CID 138977402
methyl (2S,3S)-2-benzamido-3-ethoxy-2-methylbutanoate
CID 101027737
methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate?
The IUPAC name of methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate (CID 87515567) is methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate.
What is the SMILES notation for methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate?
The canonical SMILES for methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate is COC(=O)[C@](N)(CNC(=O)c1ccccc1)C(=O)C(C)(C)NC(=O)[C@@H](SC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate?
The InChIKey is DGMFYHLVTORFMN-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-13(2)16(32-14(3)26)18(28)25-21(4,5)19(29)22(23,20(30)31-6)12-24-17(27)15-10-8-7-9-11-15/h7-11,13,16H,12,23H2,1-6H3,(H,24,27)(H,25,28)/t16-,22-/m0/s1.
What are the key properties of methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate?
methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate has a molecular weight of 465.57 g/mol, XLogP of 1.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 87515567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).