3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

C29H41N3O6 — CID 122586897

IUPAC3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(COC)CC(=O)O)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C29H41N3O6/c1-5-38-25-9-7-23(8-10-25)30-29(35)31-26-16-21(22(19-36-4)17-28(33)34)6-11-27(26)32(18-20(2)3)24-12-14-37-15-13-24/h6-11,16,20,22,24H,5,12-15,17-19H2,1-4H3,(H,33,34)(H2,30,31,35)
InChIKeyQTCKTXACANFTTL-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.58
Rot. Bonds13

About 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122586897) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
PubChem CID122586897
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Name3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(COC)CC(=O)O)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C29H41N3O6/c1-5-38-25-9-7-23(8-10-25)30-29(35)31-26-16-21(22(19-36-4)17-28(33)34)6-11-27(26)32(18-20(2)3)24-12-14-37-15-13-24/h6-11,16,20,22,24H,5,12-15,17-19H2,1-4H3,(H,33,34)(H2,30,31,35)
InChIKeyQTCKTXACANFTTL-UHFFFAOYSA-N
XLogP5.58
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
CID 145166094
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (CID 122586897) is 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is CCOc1ccc(NC(=O)Nc2cc(C(COC)CC(=O)O)ccc2N(CC(C)C)C2CCOCC2)cc1.
What is the InChIKey of 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is QTCKTXACANFTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-5-38-25-9-7-23(8-10-25)30-29(35)31-26-16-21(22(19-36-4)17-28(33)34)6-11-27(26)32(18-20(2)3)24-12-14-37-15-13-24/h6-11,16,20,22,24H,5,12-15,17-19H2,1-4H3,(H,33,34)(H2,30,31,35).
What are the key properties of 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 527.66 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).