ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate

C16H26N2O2S — CID 123744709

IUPACethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate
SMILESCCOC(=O)CC(C)CCNC(C)CSc1ccccn1
InChIInChI=1S/C16H26N2O2S/c1-4-20-16(19)11-13(2)8-10-17-14(3)12-21-15-7-5-6-9-18-15/h5-7,9,13-14,17H,4,8,10-12H2,1-3H3
InChIKeyLXGUDLQBVNZTCS-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.13
Rot. Bonds10

About ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate

ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate (PubChem CID 123744709) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate
PubChem CID123744709
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nameethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate
SMILESCCOC(=O)CC(C)CCNC(C)CSc1ccccn1
InChIInChI=1S/C16H26N2O2S/c1-4-20-16(19)11-13(2)8-10-17-14(3)12-21-15-7-5-6-9-18-15/h5-7,9,13-14,17H,4,8,10-12H2,1-3H3
InChIKeyLXGUDLQBVNZTCS-UHFFFAOYSA-N
XLogP3.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-propyl-1-pyridin-2-ylsulfanylpropan-2-amine
CID 64647935
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142823
N-(2-pyridin-2-ylsulfanylethyl)pentan-2-amine
CID 62578356
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401378
N-propyl-6-pyridin-2-ylsulfanylhexan-2-amine
CID 64649505
ethane;2-(2-methylbutylsulfanyl)pyridine
CID 90957639
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759
ethyl (3S)-3-methyl-5-methylimino-5-pyridin-2-ylpentanoate
CID 166864281
ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate?
The IUPAC name of ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate (CID 123744709) is ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate is CCOC(=O)CC(C)CCNC(C)CSc1ccccn1.
What is the InChIKey of ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate?
The InChIKey is LXGUDLQBVNZTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-20-16(19)11-13(2)8-10-17-14(3)12-21-15-7-5-6-9-18-15/h5-7,9,13-14,17H,4,8,10-12H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate?
ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate has a molecular weight of 310.46 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate is sourced from PubChem (CID 123744709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).