2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid

C25H27N3O5 — CID 165490446

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid
SMILESCC(C)Oc1cnn(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C25H27N3O5/c1-16(2)33-17-12-26-28(13-17)15-25(3,23(29)30)27-24(31)32-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16,22H,14-15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyYJLHGZAVFSOWOM-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.05
Rot. Bonds8

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid (PubChem CID 165490446) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid
PubChem CID165490446
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid
SMILESCC(C)Oc1cnn(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C25H27N3O5/c1-16(2)33-17-12-26-28(13-17)15-25(3,23(29)30)27-24(31)32-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16,22H,14-15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyYJLHGZAVFSOWOM-UHFFFAOYSA-N
XLogP4.05
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid with MolForge

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Related Compounds

3-(4-cyclopropylpyrazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 165490496
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(1-tritylimidazol-4-yl)propanoic acid
CID 172529180
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-hydroxy-2-methylpropanoic acid
CID 165482016
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 72557481
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dimethylpentanoic acid
CID 155270949

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid (CID 165490446) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid is CC(C)Oc1cnn(CC(C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid?
The InChIKey is YJLHGZAVFSOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16(2)33-17-12-26-28(13-17)15-25(3,23(29)30)27-24(31)32-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,16,22H,14-15H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.05, 8 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)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid is sourced from PubChem (CID 165490446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).