3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H34N2O5 — CID 170882897

IUPAC3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(C)c1N1CCOCC1
InChIInChI=1S/C31H34N2O5/c1-3-22-17-21(16-20(2)29(22)33-12-14-37-15-13-33)18-28(30(34)35)32-31(36)38-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-11,16-17,27-28H,3,12-15,18-19H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyIGULTFPHUBDFPS-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.93
Rot. Bonds8

About 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882897) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882897
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(C)c1N1CCOCC1
InChIInChI=1S/C31H34N2O5/c1-3-22-17-21(16-20(2)29(22)33-12-14-37-15-13-33)18-28(30(34)35)32-31(36)38-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-11,16-17,27-28H,3,12-15,18-19H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyIGULTFPHUBDFPS-UHFFFAOYSA-N
XLogP4.93
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882879
3-(3-ethyl-5-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882864
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)propanoic acid
CID 170881985
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-morpholin-4-yl-3-pyridinyl)propanoic acid
CID 170882100
3-(2-chloro-3-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882898
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-morpholin-4-ylphenyl)propanoic acid
CID 170883114
3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882869
(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451437
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882811
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882897) is 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(C)c1N1CCOCC1.
What is the InChIKey of 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is IGULTFPHUBDFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-3-22-17-21(16-20(2)29(22)33-12-14-37-15-13-33)18-28(30(34)35)32-31(36)38-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-11,16-17,27-28H,3,12-15,18-19H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-5-methyl-4-morpholin-4-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).