2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

C21H20N4O4 — CID 103692631

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H20N4O4/c1-25-19(22-12-23-25)10-18(20(26)27)24-21(28)29-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,24,28)(H,26,27)
InChIKeyWGAVPTNGOLUSSB-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.35
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 103692631) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID103692631
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H20N4O4/c1-25-19(22-12-23-25)10-18(20(26)27)24-21(28)29-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,24,28)(H,26,27)
InChIKeyWGAVPTNGOLUSSB-UHFFFAOYSA-N
XLogP2.35
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103668024
3-(3-ethyl-1-methylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695853
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 67243132
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
CID 103668029
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 103692631) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is Cn1ncnc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is WGAVPTNGOLUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-25-19(22-12-23-25)10-18(20(26)27)24-21(28)29-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 392.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 103692631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).