3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid

C31H44N2O5 — CID 122587483

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
SMILESCCOc1ccc(CC(=O)Nc2cc(C(COC)CC(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C31H44N2O5/c1-5-38-27-14-11-23(12-15-27)17-30(34)32-28-18-24(25(21-37-4)19-31(35)36)13-16-29(28)33(20-22(2)3)26-9-7-6-8-10-26/h11-16,18,22,25-26H,5-10,17,19-21H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyMRYHPZXRYKOSLG-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.27
Rot. Bonds14

About 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122587483) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
PubChem CID122587483
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
SMILESCCOc1ccc(CC(=O)Nc2cc(C(COC)CC(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C31H44N2O5/c1-5-38-27-14-11-23(12-15-27)17-30(34)32-28-18-24(25(21-37-4)19-31(35)36)13-16-29(28)33(20-22(2)3)26-9-7-6-8-10-26/h11-16,18,22,25-26H,5-10,17,19-21H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyMRYHPZXRYKOSLG-UHFFFAOYSA-N
XLogP6.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]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

3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
CID 122587505
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984
3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid
CID 148758497
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid (CID 122587483) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid is CCOc1ccc(CC(=O)Nc2cc(C(COC)CC(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is MRYHPZXRYKOSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-5-38-27-14-11-23(12-15-27)17-30(34)32-28-18-24(25(21-37-4)19-31(35)36)13-16-29(28)33(20-22(2)3)26-9-7-6-8-10-26/h11-16,18,22,25-26H,5-10,17,19-21H2,1-4H3,(H,32,34)(H,35,36).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 524.70 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).