3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C27H30N2O5 — CID 165478904

IUPAC3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)(CCC(=O)N1CC2C(C1)C2C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c1-27(2,12-11-23(30)29-13-20-21(14-29)24(20)25(31)32)28-26(33)34-15-22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-10,20-22,24H,11-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyLKERWVVMVHLYIF-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.87
Rot. Bonds7

About 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 165478904) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID165478904
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)(CCC(=O)N1CC2C(C1)C2C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c1-27(2,12-11-23(30)29-13-20-21(14-29)24(20)25(31)32)28-26(33)34-15-22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-10,20-22,24H,11-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyLKERWVVMVHLYIF-UHFFFAOYSA-N
XLogP3.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Related Compounds

(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165495784
(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193889
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165494730
3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid
CID 165459626
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193858
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165478140
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178203050
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 165478904) is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)(CCC(=O)N1CC2C(C1)C2C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is LKERWVVMVHLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-27(2,12-11-23(30)29-13-20-21(14-29)24(20)25(31)32)28-26(33)34-15-22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-10,20-22,24H,11-15H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 165478904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).