methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate

C14H27NO3S — CID 66103871

IUPACmethyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate
SMILESCOC(=O)C(C)(CC(C)SCC(C)CO)NC1CC1
InChIInChI=1S/C14H27NO3S/c1-10(8-16)9-19-11(2)7-14(3,13(17)18-4)15-12-5-6-12/h10-12,15-16H,5-9H2,1-4H3
InChIKeyLQXQXGYBEKMKKQ-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.81
Rot. Bonds9

About methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate

methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate (PubChem CID 66103871) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate
PubChem CID66103871
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate
SMILESCOC(=O)C(C)(CC(C)SCC(C)CO)NC1CC1
InChIInChI=1S/C14H27NO3S/c1-10(8-16)9-19-11(2)7-14(3,13(17)18-4)15-12-5-6-12/h10-12,15-16H,5-9H2,1-4H3
InChIKeyLQXQXGYBEKMKKQ-UHFFFAOYSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylpropylsulfanyl)pentanoate
CID 64711964
methyl 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 66103651
methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylbutan-2-yloxy)pentanoate
CID 64706110
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanamide
CID 66105409
methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate
CID 64704947
methyl 2-(cyclopropylamino)-2-methyl-4-(1-methylpyrazol-4-yl)sulfanylpentanoate
CID 64705687
methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate
CID 64709876
methyl 4-[butyl(ethyl)amino]-2-(cyclopropylamino)-2-methylpentanoate
CID 64727139
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
methyl 2-(cyclopropylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoate
CID 64710648
methyl 2-(cyclopropylamino)-4-[cyclopropylmethyl(methyl)amino]-2-methylpentanoate
CID 64709824

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate (CID 66103871) is methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate is COC(=O)C(C)(CC(C)SCC(C)CO)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate?
The InChIKey is LQXQXGYBEKMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-10(8-16)9-19-11(2)7-14(3,13(17)18-4)15-12-5-6-12/h10-12,15-16H,5-9H2,1-4H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate?
methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate has a molecular weight of 289.44 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanoate is sourced from PubChem (CID 66103871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).