methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate

C18H27N3O3S — CID 663624

IUPACmethyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyCMAJIRGSIIOOPH-INIZCTEOSA-N
MW365.50 g/mol
LogP1.81
Rot. Bonds7

About methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 663624) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID663624
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Namemethyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyCMAJIRGSIIOOPH-INIZCTEOSA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate (CID 663624) is methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is CMAJIRGSIIOOPH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 365.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 663624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).