2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid

C13H16N2O5S — CID 64928384

IUPAC2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
SMILESCNC(=O)NC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c1-8(12(18)15-13(19)14-2)21(20)10-5-3-9(4-6-10)7-11(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)(H2,14,15,18,19)
InChIKeySIAQHNFVXCIIGU-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.27
Rot. Bonds5

About 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid

2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid (PubChem CID 64928384) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
PubChem CID64928384
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
SMILESCNC(=O)NC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c1-8(12(18)15-13(19)14-2)21(20)10-5-3-9(4-6-10)7-11(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)(H2,14,15,18,19)
InChIKeySIAQHNFVXCIIGU-UHFFFAOYSA-N
XLogP0.27
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64927402
4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 60709349
2-[4-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64929959
2-[4-(1-cyanoethylsulfinyl)phenyl]acetic acid
CID 64928194
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585
2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid
CID 43310268
N-(methylcarbamoyl)-2-[4-(2-oxopropyl)phenoxy]propanamide
CID 115495453
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The IUPAC name of 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid (CID 64928384) is 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid is CNC(=O)NC(=O)C(C)S(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
The InChIKey is SIAQHNFVXCIIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-8(12(18)15-13(19)14-2)21(20)10-5-3-9(4-6-10)7-11(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)(H2,14,15,18,19).
What are the key properties of 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid?
2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid is sourced from PubChem (CID 64928384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).