2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

C15H29NO3S — CID 106807669

IUPAC2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSCC1CCCO1)(NC(C)C)C(=O)O
InChIInChI=1S/C15H29NO3S/c1-4-15(14(17)18,16-12(2)3)8-6-10-20-11-13-7-5-9-19-13/h12-13,16H,4-11H2,1-3H3,(H,17,18)
InChIKeyKSRGILNDECDBPN-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.91
Rot. Bonds10

About 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (PubChem CID 106807669) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
PubChem CID106807669
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSCC1CCCO1)(NC(C)C)C(=O)O
InChIInChI=1S/C15H29NO3S/c1-4-15(14(17)18,16-12(2)3)8-6-10-20-11-13-7-5-9-19-13/h12-13,16H,4-11H2,1-3H3,(H,17,18)
InChIKeyKSRGILNDECDBPN-UHFFFAOYSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
2-ethyl-2-(methylamino)-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106811202
5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807286
2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807566
2-(ethylamino)-2-methyl-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106497569
2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
CID 106495705
2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
CID 106495503
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
2-ethyl-5-(oxolan-3-yloxy)-2-(propan-2-ylamino)pentanoic acid
CID 106807068
methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
CID 106495708
2-ethyl-2-(methylamino)-5-(oxan-2-ylmethoxy)pentanoic acid
CID 106806865

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (CID 106807669) is 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is CCC(CCCSCC1CCCO1)(NC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is KSRGILNDECDBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-4-15(14(17)18,16-12(2)3)8-6-10-20-11-13-7-5-9-19-13/h12-13,16H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 303.47 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 106807669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).