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

C27H30N2O4 — CID 90457617

IUPAC3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2OCCCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4/c1-19-10-13-23(14-11-19)28-27(32)29-24-18-22(20(2)17-26(30)31)12-15-25(24)33-16-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-15,18,20H,6,9,16-17H2,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyATQRSWOZWFTTRW-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.23
Rot. Bonds10

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

3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid (PubChem CID 90457617) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
PubChem CID90457617
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2OCCCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4/c1-19-10-13-23(14-11-19)28-27(32)29-24-18-22(20(2)17-26(30)31)12-15-25(24)33-16-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-15,18,20H,6,9,16-17H2,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyATQRSWOZWFTTRW-UHFFFAOYSA-N
XLogP6.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 90458836
2-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54827227
1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 144715854
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
CID 12942090
3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
CID 113419980
N-(3,5-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54827069
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
(1S)-1-[5-methyl-2-(3-phenylpropoxy)phenyl]ethanol
CID 78933854
N-(2,5-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54827070
1-[2-(2-hydroxyethoxy)-5-(2-iodopropan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 163905126
N-(3,4-dimethylphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54826855
3-methyl-N-[4-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]benzamide
CID 54827048

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid?
The IUPAC name of 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid (CID 90457617) is 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid.
What is the SMILES notation for 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid?
The canonical SMILES for 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid is Cc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2OCCCc2ccccc2)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid?
The InChIKey is ATQRSWOZWFTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-19-10-13-23(14-11-19)28-27(32)29-24-18-22(20(2)17-26(30)31)12-15-25(24)33-16-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-15,18,20H,6,9,16-17H2,1-2H3,(H,30,31)(H2,28,29,32).
What are the key properties of 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid?
3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid has a molecular weight of 446.55 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid is sourced from PubChem (CID 90457617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).