methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate

C11H23NO2S — CID 104646397

IUPACmethyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
SMILESCOC(=O)C(C)CC(C)NCCCSC
InChIInChI=1S/C11H23NO2S/c1-9(11(13)14-3)8-10(2)12-6-5-7-15-4/h9-10,12H,5-8H2,1-4H3
InChIKeyNISVRSRLZKYIMS-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.92
Rot. Bonds8

About methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate

methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate (PubChem CID 104646397) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
PubChem CID104646397
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
SMILESCOC(=O)C(C)CC(C)NCCCSC
InChIInChI=1S/C11H23NO2S/c1-9(11(13)14-3)8-10(2)12-6-5-7-15-4/h9-10,12H,5-8H2,1-4H3
InChIKeyNISVRSRLZKYIMS-UHFFFAOYSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-cyanobutylamino)-2-methylpentanoate
CID 104646277
(2S)-4-methyl-N-(3-methylsulfanylpropyl)pentan-2-amine
CID 59084806
methyl 2-methyl-4-(2-methylpropylamino)pentanoate
CID 104645979
1-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 43180595
methyl 2-methyl-4-[[(E)-pent-3-enyl]amino]pentanoate
CID 104646363
methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
CID 103089363
N'-hydroxy-3-(3-methylsulfanylpropylamino)butanimidamide
CID 77029537
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate
CID 64687943
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
methyl 4-[(2-methoxy-2-methylpropyl)amino]-2-methylpentanoate
CID 104646437
methyl 4-(2-chloroprop-2-enylamino)-2-methylpentanoate
CID 104646630
CID 58391087
CID 58391087

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate?
The IUPAC name of methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate (CID 104646397) is methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate.
What is the SMILES notation for methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate?
The canonical SMILES for methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate is COC(=O)C(C)CC(C)NCCCSC.
What is the InChIKey of methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate?
The InChIKey is NISVRSRLZKYIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-9(11(13)14-3)8-10(2)12-6-5-7-15-4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate?
methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate has a molecular weight of 233.38 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate is sourced from PubChem (CID 104646397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).