2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid

C14H18N2O4S — CID 119954391

IUPAC2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCNC(=O)CN(C)C(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9(14(19)20)21-11-7-5-4-6-10(11)13(18)16(3)8-12(17)15-2/h4-7,9H,8H2,1-3H3,(H,15,17)(H,19,20)
InChIKeySJRJLVHADHKRTB-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.07
Rot. Bonds6

About 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119954391) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119954391
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCNC(=O)CN(C)C(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9(14(19)20)21-11-7-5-4-6-10(11)13(18)16(3)8-12(17)15-2/h4-7,9H,8H2,1-3H3,(H,15,17)(H,19,20)
InChIKeySJRJLVHADHKRTB-UHFFFAOYSA-N
XLogP1.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
CID 43239805
2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185968
2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119182649
2,3-dihydroxy-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 114343941
2-(difluoromethylsulfanyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 18189532
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-(propylamino)benzamide
CID 63107687
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470
3-amino-2-chloro-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 112574764
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
N-methyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7972345
methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55914891
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid (CID 119954391) is 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid is CNC(=O)CN(C)C(=O)c1ccccc1SC(C)C(=O)O.
What is the InChIKey of 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is SJRJLVHADHKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(14(19)20)21-11-7-5-4-6-10(11)13(18)16(3)8-12(17)15-2/h4-7,9H,8H2,1-3H3,(H,15,17)(H,19,20).
What are the key properties of 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119954391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).