2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

C15H21NO4S — CID 60983510

IUPAC2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCCC(C)(C)NC(=O)C(C)S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-5-15(3,4)16-13(17)10(2)21(20)12-9-7-6-8-11(12)14(18)19/h6-10H,5H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyAWNIQSGYYDIJNH-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds6

About 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (PubChem CID 60983510) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.

Molecular Properties

Compound Name2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
PubChem CID60983510
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCCC(C)(C)NC(=O)C(C)S(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-5-15(3,4)16-13(17)10(2)21(20)12-9-7-6-8-11(12)14(18)19/h6-10H,5H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyAWNIQSGYYDIJNH-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminophenyl)sulfinyl-N-(2-methylbutan-2-yl)propanamide
CID 61367476
5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944972
3-amino-2-methyl-N-(2-methylbutan-2-yl)-3-phenylpropanamide
CID 80551789
N-(2-methylbutan-2-yl)-2-(1-phenylethylamino)propanamide
CID 43113751
2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43214922
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)propanamide
CID 74628799
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfinylbenzoic acid
CID 60982743
N-(2-methylbutan-2-yl)-2-(3-phenylpropylamino)propanamide
CID 60720415
2-(3-aminobutylsulfinyl)-N-(2-methylbutan-2-yl)propanamide
CID 81194611
2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid
CID 89214809
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The IUPAC name of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (CID 60983510) is 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.
What is the SMILES notation for 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The canonical SMILES for 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is CCC(C)(C)NC(=O)C(C)S(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The InChIKey is AWNIQSGYYDIJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-15(3,4)16-13(17)10(2)21(20)12-9-7-6-8-11(12)14(18)19/h6-10H,5H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is sourced from PubChem (CID 60983510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).