3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid

C11H23NO3S — CID 63855971

IUPAC3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSCCCOC)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-4-6-12-11(2,10(13)14)9-16-8-5-7-15-3/h12H,4-9H2,1-3H3,(H,13,14)
InChIKeyOJHKVLBDWFXECO-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.60
Rot. Bonds10

About 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid

3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid (PubChem CID 63855971) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
PubChem CID63855971
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSCCCOC)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-4-6-12-11(2,10(13)14)9-16-8-5-7-15-3/h12H,4-9H2,1-3H3,(H,13,14)
InChIKeyOJHKVLBDWFXECO-UHFFFAOYSA-N
XLogP1.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.60
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

3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanamide
CID 63856340
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
CID 63921066
4-methoxy-2-(3-methoxypropylamino)-2-methylbutanoic acid
CID 114998801
2-[2-(3-methoxypropoxy)ethylamino]-2-methylpentanoic acid
CID 103181243
4-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
CID 64805507
2-[2-(3-methoxypropoxy)ethylamino]-2-methylbutanoic acid
CID 103181366
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanamide
CID 63855423
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64806971
2-[2-(2-methoxyethoxy)ethylamino]-2-methylbutanoic acid
CID 78977075
2-methyl-2-(propylamino)-6-(4,4,4-trifluorobutoxy)hexanoic acid
CID 82783635
5-(2-ethylbutoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 114208529
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid (CID 63855971) is 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CSCCCOC)C(=O)O.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is OJHKVLBDWFXECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-4-6-12-11(2,10(13)14)9-16-8-5-7-15-3/h12H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid?
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 249.38 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 63855971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).