methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate

C12H25N3O2S — CID 82892086

IUPACmethyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCCN1CCN(C)CC1
InChIInChI=1S/C12H25N3O2S/c1-14-4-6-15(7-5-14)8-10-18-9-3-11(13)12(16)17-2/h11H,3-10,13H2,1-2H3
InChIKeyZPDNBTNQBCEVEI-UHFFFAOYSA-N
MW275.42 g/mol
LogP-0.14
Rot. Bonds7

About methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate

methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate (PubChem CID 82892086) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate
PubChem CID82892086
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Namemethyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate
SMILESCOC(=O)C(N)CCSCCN1CCN(C)CC1
InChIInChI=1S/C12H25N3O2S/c1-14-4-6-15(7-5-14)8-10-18-9-3-11(13)12(16)17-2/h11H,3-10,13H2,1-2H3
InChIKeyZPDNBTNQBCEVEI-UHFFFAOYSA-N
XLogP-0.14
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
CID 82889269
4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine
CID 82892012
(2R)-2-amino-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoic acid
CID 82891712
methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55144289
methyl 2-[(4-methylpiperazin-1-yl)methyl]pentanoate
CID 117242072
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290
1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propan-2-amine
CID 82891941
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 171378155
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl 2-amino-4-(8-azaspiro[4.5]decan-8-yl)butanoate
CID 55160635
methyl 2-amino-4-(cyclopropylmethoxymethylsulfanyl)butanoate
CID 106929682

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate?
The IUPAC name of methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate (CID 82892086) is methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate?
The canonical SMILES for methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate is COC(=O)C(N)CCSCCN1CCN(C)CC1.
What is the InChIKey of methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate?
The InChIKey is ZPDNBTNQBCEVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-14-4-6-15(7-5-14)8-10-18-9-3-11(13)12(16)17-2/h11H,3-10,13H2,1-2H3.
What are the key properties of methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate?
methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate has a molecular weight of 275.42 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butanoate is sourced from PubChem (CID 82892086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).