4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C25H28N2O6 — CID 165479063

IUPAC4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCCOC1CC(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H28N2O6/c1-2-32-16-11-15(12-16)26-24(30)22(13-23(28)29)27-25(31)33-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,15-16,21-22H,2,11-14H2,1H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyZDNJIKJJEYUJLM-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.05
Rot. Bonds9

About 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 165479063) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID165479063
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCCOC1CC(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H28N2O6/c1-2-32-16-11-15(12-16)26-24(30)22(13-23(28)29)27-25(31)33-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,15-16,21-22H,2,11-14H2,1H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyZDNJIKJJEYUJLM-UHFFFAOYSA-N
XLogP3.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(3-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 165461212
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
3-[[5-cyano-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclobutane-1-carboxylic acid
CID 165461251
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-methylbutanoic acid
CID 165483758
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 165479063) is 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is CCOC1CC(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is ZDNJIKJJEYUJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-2-32-16-11-15(12-16)26-24(30)22(13-23(28)29)27-25(31)33-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,15-16,21-22H,2,11-14H2,1H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 452.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycyclobutyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 165479063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).