4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid

C11H23NO3S — CID 63857783

IUPAC4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid
SMILESCOCCCSCCC(NC(C)C)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-9(2)12-10(11(13)14)5-8-16-7-4-6-15-3/h9-10,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyFLPIGQZTLPPJCL-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.60
Rot. Bonds10

About 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid

4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid (PubChem CID 63857783) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid
PubChem CID63857783
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid
SMILESCOCCCSCCC(NC(C)C)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-9(2)12-10(11(13)14)5-8-16-7-4-6-15-3/h9-10,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyFLPIGQZTLPPJCL-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-methoxypropyl(methyl)amino]-2-(propan-2-ylamino)propanoic acid
CID 63009526
methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate
CID 55261700
5-methoxy-2-(pentan-2-ylamino)pentanoic acid
CID 107886535
2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid
CID 104563590
4-[2-methoxyethyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanoic acid
CID 63054663
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807566
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
2-(propan-2-ylamino)heptanoic acid
CID 43754297
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
4-(2-butoxyethoxy)-2-(propan-2-ylamino)butanoic acid
CID 63041335

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid (CID 63857783) is 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid is COCCCSCCC(NC(C)C)C(=O)O.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is FLPIGQZTLPPJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-9(2)12-10(11(13)14)5-8-16-7-4-6-15-3/h9-10,12H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid?
4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic 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 4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 63857783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).