2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

C12H14N2O4S — CID 45282097

IUPAC2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCNC(=O)NC(=O)C(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-7(10(15)14-12(18)13-2)19-9-6-4-3-5-8(9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyGKZSJPPVTMGYDT-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.32
Rot. Bonds4

About 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid

2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (PubChem CID 45282097) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
PubChem CID45282097
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
SMILESCNC(=O)NC(=O)C(C)Sc1ccccc1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-7(10(15)14-12(18)13-2)19-9-6-4-3-5-8(9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyGKZSJPPVTMGYDT-UHFFFAOYSA-N
XLogP1.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282102
2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 43089209
2-(2-amino-3-methylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79147156
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 25489399
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43084667
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
(2R)-2-(2,5-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7458289
N-(methylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 47449275
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7999866
(2S)-2-(3-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 95318510
2-(4-amino-2-fluorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 43303759

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid (CID 45282097) is 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is CNC(=O)NC(=O)C(C)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
The InChIKey is GKZSJPPVTMGYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-7(10(15)14-12(18)13-2)19-9-6-4-3-5-8(9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid?
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 45282097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).