2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid

C20H21NO6 — CID 120688356

IUPAC2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
SMILESCOc1ccc(C(=O)CCC(=O)NC(C(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H21NO6/c1-26-15-7-3-13(4-8-15)17(22)11-12-18(23)21-19(20(24)25)14-5-9-16(27-2)10-6-14/h3-10,19H,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyNKZULPYOISVGEL-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.61
Rot. Bonds9

About 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid

2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid (PubChem CID 120688356) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
PubChem CID120688356
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
SMILESCOc1ccc(C(=O)CCC(=O)NC(C(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H21NO6/c1-26-15-7-3-13(4-8-15)17(22)11-12-18(23)21-19(20(24)25)14-5-9-16(27-2)10-6-14/h3-10,19H,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyNKZULPYOISVGEL-UHFFFAOYSA-N
XLogP2.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid
CID 154100928
N-[1-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108796278
2-cyclopropyl-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
CID 120686703
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 108808855
2-(4-methoxyphenyl)-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]acetic acid
CID 120530324
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
4-(3,4-dimethylphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]-4-oxobutanamide
CID 55527015
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51927573
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
2-(2,3-dimethylpentanoylamino)-2-(4-methoxyphenyl)acetic acid
CID 120530355

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid (CID 120688356) is 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid is COc1ccc(C(=O)CCC(=O)NC(C(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid?
The InChIKey is NKZULPYOISVGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-26-15-7-3-13(4-8-15)17(22)11-12-18(23)21-19(20(24)25)14-5-9-16(27-2)10-6-14/h3-10,19H,11-12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid?
2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 120688356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).