2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid

C25H25N3O4 — CID 165495530

IUPAC2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid
SMILESCc1ccn(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C2CC2)n1
InChIInChI=1S/C25H25N3O4/c1-16-12-13-28(27-16)15-25(23(29)30,17-10-11-17)26-24(31)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,12-13,17,22H,10-11,14-15H2,1H3,(H,26,31)(H,29,30)
InChIKeyHAHSDLNKQXFFFU-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.96
Rot. Bonds7

About 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid

2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid (PubChem CID 165495530) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid
PubChem CID165495530
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid
SMILESCc1ccn(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C2CC2)n1
InChIInChI=1S/C25H25N3O4/c1-16-12-13-28(27-16)15-25(23(29)30,17-10-11-17)26-24(31)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,12-13,17,22H,10-11,14-15H2,1H3,(H,26,31)(H,29,30)
InChIKeyHAHSDLNKQXFFFU-UHFFFAOYSA-N
XLogP3.96
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloro-5-methylpyrazol-1-yl)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165497132
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103893242
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(4-propan-2-yloxypyrazol-1-yl)propanoic acid
CID 165490446
3-(4-cyclopropylpyrazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 165490496
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
5-(2-cyclopropylpropan-2-ylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 10671264
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
(3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dimethylpentanoic acid
CID 155270949
2-cyclopropyl-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]amino]propanoic acid
CID 165447315

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid (CID 165495530) is 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid is Cc1ccn(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid?
The InChIKey is HAHSDLNKQXFFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16-12-13-28(27-16)15-25(23(29)30,17-10-11-17)26-24(31)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,12-13,17,22H,10-11,14-15H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid?
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 165495530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).