2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid

C13H16N2O5 — CID 43310268

IUPAC2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid
SMILESCNC(=O)NC(=O)CCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-14-13(19)15-11(16)6-7-20-10-4-2-9(3-5-10)8-12(17)18/h2-5H,6-8H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyPSFWZFVJJSCZJD-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.54
Rot. Bonds6

About 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid

2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid (PubChem CID 43310268) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid
PubChem CID43310268
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid
SMILESCNC(=O)NC(=O)CCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-14-13(19)15-11(16)6-7-20-10-4-2-9(3-5-10)8-12(17)18/h2-5H,6-8H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyPSFWZFVJJSCZJD-UHFFFAOYSA-N
XLogP0.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid
CID 62325818
2-[4-[3-(4-methylphenoxy)propanoylamino]phenyl]acetic acid
CID 45346370
N-methyl-3-[4-(methylaminomethyl)phenoxy]propanamide
CID 62324162
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-[4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethoxy]phenyl]acetic acid
CID 43214810
N-acetyl-2-[4-(2-hydroxyethoxy)phenyl]acetamide
CID 70225164
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-(4-pent-3-ynoxyphenyl)acetic acid
CID 104804047
methyl N-(3-phenoxypropanoyl)carbamate
CID 15317639
methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-(2-phenoxyethyl)azanium
CID 8555496
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid (CID 43310268) is 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid is CNC(=O)NC(=O)CCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid?
The InChIKey is PSFWZFVJJSCZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14-13(19)15-11(16)6-7-20-10-4-2-9(3-5-10)8-12(17)18/h2-5H,6-8H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid?
2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid is sourced from PubChem (CID 43310268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).