2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

C14H29NO3S — CID 106807566

IUPAC2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSCCCOC)(NC(C)C)C(=O)O
InChIInChI=1S/C14H29NO3S/c1-5-14(13(16)17,15-12(2)3)8-6-10-19-11-7-9-18-4/h12,15H,5-11H2,1-4H3,(H,16,17)
InChIKeyLPCMRTDKGDSAPJ-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.77
Rot. Bonds12

About 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (PubChem CID 106807566) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
PubChem CID106807566
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSCCCOC)(NC(C)C)C(=O)O
InChIInChI=1S/C14H29NO3S/c1-5-14(13(16)17,15-12(2)3)8-6-10-19-11-7-9-18-4/h12,15H,5-11H2,1-4H3,(H,16,17)
InChIKeyLPCMRTDKGDSAPJ-UHFFFAOYSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (CID 106807566) is 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is CCC(CCCSCCCOC)(NC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is LPCMRTDKGDSAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-5-14(13(16)17,15-12(2)3)8-6-10-19-11-7-9-18-4/h12,15H,5-11H2,1-4H3,(H,16,17).
What are the key properties of 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 291.46 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 106807566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).