methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate

C11H22N2O3S — CID 86585326

IUPACmethyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCCCN
InChIInChI=1S/C11H22N2O3S/c1-16-11(15)9(6-8-17-2)13-10(14)5-3-4-7-12/h9H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyNZJFOWJZQVEMRI-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.53
Rot. Bonds9

About methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate

methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate (PubChem CID 86585326) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
PubChem CID86585326
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Namemethyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCCCN
InChIInChI=1S/C11H22N2O3S/c1-16-11(15)9(6-8-17-2)13-10(14)5-3-4-7-12/h9H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyNZJFOWJZQVEMRI-UHFFFAOYSA-N
XLogP0.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-(6-aminohexanoylamino)-5-methoxy-5-oxopentanoic acid
CID 82787226

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate (CID 86585326) is methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CCCCN.
What is the InChIKey of methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is NZJFOWJZQVEMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-16-11(15)9(6-8-17-2)13-10(14)5-3-4-7-12/h9H,3-8,12H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate?
methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 262.37 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 86585326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).