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

C16H29N3O4 — CID 25454660

IUPACmethyl 4-[[2-[(2R)-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-/m1/s1
InChIKeyISYUDORGTVOKNP-CYBMUJFWSA-N
MW327.43 g/mol
LogP0.29
Rot. Bonds9

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

methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (PubChem CID 25454660) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
PubChem CID25454660
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Namemethyl 4-[[2-[(2R)-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-/m1/s1
InChIKeyISYUDORGTVOKNP-CYBMUJFWSA-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-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

methyl 4-[[2-[(2S)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
CID 25454657
(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
CID 26412996
(3R)-3-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
CID 42304222
N-(3-methylbutyl)-2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
CID 95708193
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-2-yl]acetate
CID 124823842
2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
CID 45192971
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 42193728
N-(3-methoxypropyl)-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45212622
2-[(2R)-1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 26395842
methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
propyl 2-[1-[2-(heptylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819590

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (CID 25454660) is methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(2R)-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-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The InChIKey is ISYUDORGTVOKNP-CYBMUJFWSA-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-/m1/s1.
What are the key properties of methyl 4-[[2-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
methyl 4-[[2-[(2R)-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-[(2R)-1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 25454660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).