3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid

C28H30N2O4 — CID 90458836

IUPAC3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2OC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30N2O4/c1-18-8-13-23(14-9-18)29-28(33)30-24-17-22(19(2)16-26(31)32)12-15-25(24)34-27(21-10-11-21)20-6-4-3-5-7-20/h3-9,12-15,17,19,21,27H,10-11,16H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyDEMSNPIKYBTIEJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.75
Rot. Bonds9

About 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid

3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid (PubChem CID 90458836) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
PubChem CID90458836
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2OC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30N2O4/c1-18-8-13-23(14-9-18)29-28(33)30-24-17-22(19(2)16-26(31)32)12-15-25(24)34-27(21-10-11-21)20-6-4-3-5-7-20/h3-9,12-15,17,19,21,27H,10-11,16H2,1-2H3,(H,31,32)(H2,29,30,33)
InChIKeyDEMSNPIKYBTIEJ-UHFFFAOYSA-N
XLogP6.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid with MolForge

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Related Compounds

1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 144715854
3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
CID 90457617
cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid
CID 118676098
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
1-[(1S)-1-cyclopropylethyl]-3-(4-methylphenyl)urea
CID 51641371
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
3-[4-(thiolan-3-ylcarbamoylamino)phenyl]butanoic acid
CID 103064164
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484
N,3-bis(4-methylphenyl)butanamide
CID 2750905
3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
CID 90458502

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid (CID 90458836) is 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid is Cc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2OC(c2ccccc2)C2CC2)cc1.
What is the InChIKey of 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The InChIKey is DEMSNPIKYBTIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-18-8-13-23(14-9-18)29-28(33)30-24-17-22(19(2)16-26(31)32)12-15-25(24)34-27(21-10-11-21)20-6-4-3-5-7-20/h3-9,12-15,17,19,21,27H,10-11,16H2,1-2H3,(H,31,32)(H2,29,30,33).
What are the key properties of 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid has a molecular weight of 458.56 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 90458836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).