methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate

C16H29N3O4 — CID 25454657

IUPACmethyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C[C@H]1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C16H29N3O4/c1-12(2)6-9-19-10-8-18-16(22)13(19)11-14(20)17-7-4-5-15(21)23-3/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,22)/t13-/m0/s1
InChIKeyISYUDORGTVOKNP-ZDUSSCGKSA-N
MW327.43 g/mol
LogP0.29
Rot. Bonds9

About methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate

methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (PubChem CID 25454657) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
PubChem CID25454657
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Namemethyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C[C@H]1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C16H29N3O4/c1-12(2)6-9-19-10-8-18-16(22)13(19)11-14(20)17-7-4-5-15(21)23-3/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,22)/t13-/m0/s1
InChIKeyISYUDORGTVOKNP-ZDUSSCGKSA-N
XLogP0.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate 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 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (CID 25454657) is methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)C[C@H]1C(=O)NCCN1CCC(C)C.
What is the InChIKey of methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The InChIKey is ISYUDORGTVOKNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-12(2)6-9-19-10-8-18-16(22)13(19)11-14(20)17-7-4-5-15(21)23-3/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,22)/t13-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate has a molecular weight of 327.43 g/mol, XLogP of 0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 25454657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).