[1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate

C20H29N3O5S — CID 67660432

IUPAC[1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate
SMILESCOC(=O)[C@@H](CSC)NC(=O)C(Cc1ccccc1)OC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H29N3O5S/c1-22-9-11-23(12-10-22)20(26)28-17(13-15-7-5-4-6-8-15)18(24)21-16(14-29-3)19(25)27-2/h4-8,16-17H,9-14H2,1-3H3,(H,21,24)/t16-,17?/m1/s1
InChIKeyBZBGVUKFDVOLPQ-TZHYSIJRSA-N
MW423.54 g/mol
LogP1.00
Rot. Bonds8

About [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate

[1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 67660432) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate
PubChem CID67660432
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name[1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate
SMILESCOC(=O)[C@@H](CSC)NC(=O)C(Cc1ccccc1)OC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H29N3O5S/c1-22-9-11-23(12-10-22)20(26)28-17(13-15-7-5-4-6-8-15)18(24)21-16(14-29-3)19(25)27-2/h4-8,16-17H,9-14H2,1-3H3,(H,21,24)/t16-,17?/m1/s1
InChIKeyBZBGVUKFDVOLPQ-TZHYSIJRSA-N
XLogP1.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate 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 (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985476
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
(2S)-2-(4-aminopiperidine-1-carbonyl)oxy-3-phenylpropanoic acid
CID 70049553
2-(4-methyl-3-oxopiperazine-1-carbonyl)oxy-3-phenylpropanoic acid
CID 19753935
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 70045480
(1-methoxy-2-phenylethyl) pyrrolidine-1-carboxylate
CID 151786501
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate (CID 67660432) is [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate is COC(=O)[C@@H](CSC)NC(=O)C(Cc1ccccc1)OC(=O)N1CCN(C)CC1.
What is the InChIKey of [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is BZBGVUKFDVOLPQ-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-22-9-11-23(12-10-22)20(26)28-17(13-15-7-5-4-6-8-15)18(24)21-16(14-29-3)19(25)27-2/h4-8,16-17H,9-14H2,1-3H3,(H,21,24)/t16-,17?/m1/s1.
What are the key properties of [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate?
[1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67660432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).