2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid

C25H27N3O4 — CID 103893223

IUPAC2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid
SMILESCc1nn(C)cc1C(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C25H27N3O4/c1-15(2)28(23(24(29)30)21-13-27(4)26-16(21)3)25(31)32-14-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-13,15,22-23H,14H2,1-4H3,(H,29,30)
InChIKeyCXNHALCCKUTCQQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.51
Rot. Bonds6

About 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid

2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid (PubChem CID 103893223) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid
PubChem CID103893223
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid
SMILESCc1nn(C)cc1C(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C25H27N3O4/c1-15(2)28(23(24(29)30)21-13-27(4)26-16(21)3)25(31)32-14-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-13,15,22-23H,14H2,1-4H3,(H,29,30)
InChIKeyCXNHALCCKUTCQQ-UHFFFAOYSA-N
XLogP4.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid with MolForge

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Related Compounds

(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103893242
2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(1,3-thiazol-4-yl)acetic acid
CID 104862968
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(1-ethylpyrazol-4-yl)acetic acid
CID 103569959
2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]-2-(3-methylimidazol-4-yl)acetic acid
CID 103696692
2-[dicyclopropylmethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 102482416
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 172529821
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
2-(2,3-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664243

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid (CID 103893223) is 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid is Cc1nn(C)cc1C(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
The InChIKey is CXNHALCCKUTCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-15(2)28(23(24(29)30)21-13-27(4)26-16(21)3)25(31)32-14-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5-13,15,22-23H,14H2,1-4H3,(H,29,30).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid?
2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid has a molecular weight of 433.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 103893223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).