methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate

C12H23NO2S — CID 107756174

IUPACmethyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
SMILESCOC(=O)C(N)(CSCCC(C)C)C1CC1
InChIInChI=1S/C12H23NO2S/c1-9(2)6-7-16-8-12(13,10-4-5-10)11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyJCENRHGJQPLYFT-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.05
Rot. Bonds7

About methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate

methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate (PubChem CID 107756174) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
PubChem CID107756174
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
SMILESCOC(=O)C(N)(CSCCC(C)C)C1CC1
InChIInChI=1S/C12H23NO2S/c1-9(2)6-7-16-8-12(13,10-4-5-10)11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyJCENRHGJQPLYFT-UHFFFAOYSA-N
XLogP2.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.05
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 2-amino-2-cyclopropyl-3-[methyl(3-methylbutyl)amino]propanoate
CID 63916861
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184
methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
CID 63917659
methyl 2-amino-2-cyclopropyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoate
CID 103190963
methyl 2-amino-2-cyclopropyl-3-(3,5-dimethylcyclohexyl)oxypropanoate
CID 64730240
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)-2-cyclopropylpropanoate
CID 63919480
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylcyclohexyl)oxypropanoate
CID 114342105
methyl 2-amino-2-cyclopropyl-3-[ethyl(2-ethylbutyl)amino]propanoate
CID 63910171
methyl 2-amino-2-cyclohexyl-3-fluoropropanoate
CID 105455426
methyl 2-amino-2-cyclopropyl-3-(3,4-dimethylcyclohexyl)oxypropanoate
CID 64747155

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate (CID 107756174) is methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate is COC(=O)C(N)(CSCCC(C)C)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate?
The InChIKey is JCENRHGJQPLYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)6-7-16-8-12(13,10-4-5-10)11(14)15-3/h9-10H,4-8,13H2,1-3H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate?
methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate is sourced from PubChem (CID 107756174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).