ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

C28H33N3O5 — CID 158565668

IUPACethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C26H27N3O5.C2H6/c1-18-5-2-3-6-23(18)29-26(33)28-21-10-8-19(9-11-21)17-24(30)27-20-12-14-22(15-13-20)34-16-4-7-25(31)32;1-2/h2-3,5-6,8-15H,4,7,16-17H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33);1-2H3
InChIKeyHRLCUDIWUCLPPO-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.09
Rot. Bonds10

About ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (PubChem CID 158565668) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Nameethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
PubChem CID158565668
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nameethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C26H27N3O5.C2H6/c1-18-5-2-3-6-23(18)29-26(33)28-21-10-8-19(9-11-21)17-24(30)27-20-12-14-22(15-13-20)34-16-4-7-25(31)32;1-2/h2-3,5-6,8-15H,4,7,16-17H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33);1-2H3
InChIKeyHRLCUDIWUCLPPO-UHFFFAOYSA-N
XLogP6.09
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 20616422
ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
CID 158602731
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 159320294
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 91490527
4-(4-ethoxyphenoxy)-N-(2-methylphenyl)butanamide
CID 7946732
5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid
CID 20616436
methyl 2-[[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]carbamoylamino]acetate
CID 11145392
2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10916868
N-(4-hexoxyphenyl)-2-(2-methylphenyl)acetamide
CID 26163356

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
The IUPAC name of ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (CID 158565668) is ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
The canonical SMILES for ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is CC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCCCC(=O)O)cc2)cc1.
What is the InChIKey of ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
The InChIKey is HRLCUDIWUCLPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5.C2H6/c1-18-5-2-3-6-23(18)29-26(33)28-21-10-8-19(9-11-21)17-24(30)27-20-12-14-22(15-13-20)34-16-4-7-25(31)32;1-2/h2-3,5-6,8-15H,4,7,16-17H2,1H3,(H,27,30)(H,31,32)(H2,28,29,33);1-2H3.
What are the key properties of ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 158565668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).