(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid

C22H25NO3 — CID 15045076

IUPAC(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO3/c1-22(2,3)20(21(25)26)23-19(24)13-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18,20H,12-13H2,1-3H3,(H,23,24)(H,25,26)/t20-/m1/s1
InChIKeySWBQGUWANGNDDA-HXUWFJFHSA-N
MW351.45 g/mol
LogP4.19
Rot. Bonds5

About (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 15045076) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid
PubChem CID15045076
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO3/c1-22(2,3)20(21(25)26)23-19(24)13-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18,20H,12-13H2,1-3H3,(H,23,24)(H,25,26)/t20-/m1/s1
InChIKeySWBQGUWANGNDDA-HXUWFJFHSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic 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

(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3-phenylpropanoic acid
CID 15045083
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
CID 61143658
(2R)-2-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-3,3-dimethylbutanoic acid
CID 178202412
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
(2S)-3,3-dimethyl-2-[(4-methyl-9H-fluoren-9-yl)methoxycarbonylamino]butanoic acid
CID 15045087
(2R)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927350
(2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 80572442
ethane;4-(9H-fluoren-9-yl)butan-2-one
CID 143985685
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926654
(2S)-2-[[2-(9H-fluoren-9-yl)acetyl]amino]propanoic acid
CID 172800253
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
(4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 121493950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid (CID 15045076) is (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)CCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is SWBQGUWANGNDDA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)20(21(25)26)23-19(24)13-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18,20H,12-13H2,1-3H3,(H,23,24)(H,25,26)/t20-/m1/s1.
What are the key properties of (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 15045076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).