3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid

C13H17NO4S — CID 123114275

IUPAC3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCc1ccccc1NC(=O)C(C)S(=O)CCC(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-5-3-4-6-11(9)14-13(17)10(2)19(18)8-7-12(15)16/h3-6,10H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyFRHXAJDAFBOKFH-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.55
Rot. Bonds6

About 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid

3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid (PubChem CID 123114275) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid
PubChem CID123114275
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCc1ccccc1NC(=O)C(C)S(=O)CCC(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-5-3-4-6-11(9)14-13(17)10(2)19(18)8-7-12(15)16/h3-6,10H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyFRHXAJDAFBOKFH-UHFFFAOYSA-N
XLogP1.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115295
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
N,N'-bis(2-methylphenyl)-2-(2-methylpropyl)pentanediamide
CID 154750234
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
N-(2-aminophenyl)-2-butylsulfinylpropanamide
CID 61287849
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid (CID 123114275) is 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid is Cc1ccccc1NC(=O)C(C)S(=O)CCC(=O)O.
What is the InChIKey of 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The InChIKey is FRHXAJDAFBOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-5-3-4-6-11(9)14-13(17)10(2)19(18)8-7-12(15)16/h3-6,10H,7-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 123114275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).