2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid

C27H34N2O6 — CID 66875617

IUPAC2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CNCCC(=O)C1CC1
InChIInChI=1S/C27H34N2O6/c1-27(2,3)26(33)29-20-8-10-22(19(15-20)16-28-12-11-21(30)18-6-7-18)35-24-13-17(14-25(31)32)5-9-23(24)34-4/h5,8-10,13,15,18,28H,6-7,11-12,14,16H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyNNRLLTSBACQLGV-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.56
Rot. Bonds12

About 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid (PubChem CID 66875617) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
PubChem CID66875617
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CNCCC(=O)C1CC1
InChIInChI=1S/C27H34N2O6/c1-27(2,3)26(33)29-20-8-10-22(19(15-20)16-28-12-11-21(30)18-6-7-18)35-24-13-17(14-25(31)32)5-9-23(24)34-4/h5,8-10,13,15,18,28H,6-7,11-12,14,16H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyNNRLLTSBACQLGV-UHFFFAOYSA-N
XLogP4.56
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

CID 71268580
CID 71268580
2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662158
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607044
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607898
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
CID 142785782
2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44600918
2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid
CID 89107575
2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
CID 46208770
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid (CID 66875617) is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CNCCC(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is NNRLLTSBACQLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-27(2,3)26(33)29-20-8-10-22(19(15-20)16-28-12-11-21(30)18-6-7-18)35-24-13-17(14-25(31)32)5-9-23(24)34-4/h5,8-10,13,15,18,28H,6-7,11-12,14,16H2,1-4H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66875617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).