2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid

C11H21NO5S — CID 81230428

IUPAC2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid
SMILESCCCCNC(=O)C(C)S(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-5-6-7-12-9(13)8(2)18(16,17)11(3,4)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyNZEVQAVJGMEQKO-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.57
Rot. Bonds7

About 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid

2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid (PubChem CID 81230428) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid
PubChem CID81230428
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid
SMILESCCCCNC(=O)C(C)S(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-5-6-7-12-9(13)8(2)18(16,17)11(3,4)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyNZEVQAVJGMEQKO-UHFFFAOYSA-N
XLogP0.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.57
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-[1-oxo-1-(pentylamino)propan-2-yl]sulfonylpropanoic acid
CID 43117094
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
N-butyl-2-silylpropanamide
CID 123860399
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
2-[1-[[1-(butylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65441737
2-(2-aminoethylsulfonyl)-N-pentylpropanamide
CID 81175397
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
butylcarbamic acid
CID 3026651
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
2-[[1-(butylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 43467320
2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 79015465
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid (CID 81230428) is 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid is CCCCNC(=O)C(C)S(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid?
The InChIKey is NZEVQAVJGMEQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-5-6-7-12-9(13)8(2)18(16,17)11(3,4)10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid?
2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butylamino)-1-oxopropan-2-yl]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 81230428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).