methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate

C17H24IN3O3 — CID 58412987

IUPACmethyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(c2ccc(I)cc2)CC1)C(C)C
InChIInChI=1S/C17H24IN3O3/c1-12(2)15(16(22)24-3)19-17(23)21-10-8-20(9-11-21)14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyHOIZXCFRWWSLGU-HNNXBMFYSA-N
MW445.30 g/mol
LogP2.32
Rot. Bonds4

About methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 58412987) has the molecular formula C17H24IN3O3 and a molecular weight of 445.30 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
PubChem CID58412987
Molecular FormulaC17H24IN3O3
Molecular Weight445.30 g/mol
Exact Mass445.09
IUPAC Namemethyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(c2ccc(I)cc2)CC1)C(C)C
InChIInChI=1S/C17H24IN3O3/c1-12(2)15(16(22)24-3)19-17(23)21-10-8-20(9-11-21)14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyHOIZXCFRWWSLGU-HNNXBMFYSA-N
XLogP2.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate 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 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 3957217
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
methyl (2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoate
CID 940643
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
methyl (2R)-2-[[4-(4-iodophenyl)piperazin-1-yl]sulfonylamino]propanoate
CID 59286005
methyl 3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 5027485
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 74661727
methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 39333172
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
4-(4-tert-butylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 113076586
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
CID 4908591

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate (CID 58412987) is methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1CCN(c2ccc(I)cc2)CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is HOIZXCFRWWSLGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24IN3O3/c1-12(2)15(16(22)24-3)19-17(23)21-10-8-20(9-11-21)14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,19,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 445.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 58412987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).