methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate

C12H19NO3S — CID 107782174

IUPACmethyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ccoc1C
InChIInChI=1S/C12H19NO3S/c1-8(7-12(3,13)11(14)15-4)17-10-5-6-16-9(10)2/h5-6,8H,7,13H2,1-4H3
InChIKeyQXZUCVYDBNYSQR-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate

methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate (PubChem CID 107782174) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate
PubChem CID107782174
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Namemethyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ccoc1C
InChIInChI=1S/C12H19NO3S/c1-8(7-12(3,13)11(14)15-4)17-10-5-6-16-9(10)2/h5-6,8H,7,13H2,1-4H3
InChIKeyQXZUCVYDBNYSQR-UHFFFAOYSA-N
XLogP2.35
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
CID 64709686
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
CID 64709244
methyl 2-methyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782218
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 107781707
methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107782153
2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoic acid
CID 107782239
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine
CID 107782618
ethyl 2-amino-2-methyl-4-thiophen-2-ylsulfanylpentanoate
CID 64712183
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
CID 107782200

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate (CID 107782174) is methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate is COC(=O)C(C)(N)CC(C)Sc1ccoc1C.
What is the InChIKey of methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate?
The InChIKey is QXZUCVYDBNYSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(7-12(3,13)11(14)15-4)17-10-5-6-16-9(10)2/h5-6,8H,7,13H2,1-4H3.
What are the key properties of methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate?
methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate has a molecular weight of 257.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate is sourced from PubChem (CID 107782174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).