2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid

C11H21NO5S — CID 81228082

IUPAC2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
SMILESCOCCCNC(=O)C(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-8(9(13)12-6-5-7-17-4)18(16)11(2,3)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJIGGWCPJTWIRIG-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.14
Rot. Bonds8

About 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid

2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid (PubChem CID 81228082) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
PubChem CID81228082
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
SMILESCOCCCNC(=O)C(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-8(9(13)12-6-5-7-17-4)18(16)11(2,3)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJIGGWCPJTWIRIG-UHFFFAOYSA-N
XLogP0.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.14
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-(3-methoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536707
(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
(2S)-2-amino-N-(3-methoxypropyl)-3-methylbutanamide
CID 22690621
(2S)-2-amino-N-(4-methoxybutyl)-3,3-dimethylbutanamide;hydrochloride
CID 119722377
2-(3-aminobutylsulfinyl)-N-(3-methoxypropyl)propanamide
CID 81193999
4-(3-methoxypropylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65298010
2-[[1-(3-methoxypropylamino)-1-oxopropan-2-yl]amino]-3-methylbutanoic acid
CID 43468233
2,2-dichloro-N-(3-methoxypropyl)acetamide
CID 3598343
N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 4152468
2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]-N-(3-methoxypropyl)propanamide
CID 60722482
(2R)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(3-methoxypropyl)propanamide
CID 95311991

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The IUPAC name of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid (CID 81228082) is 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid is COCCCNC(=O)C(C)S(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
The InChIKey is JIGGWCPJTWIRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-8(9(13)12-6-5-7-17-4)18(16)11(2,3)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid?
2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 81228082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).