2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid

C27H23N3O4 — CID 146591605

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(-n2cccn2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23N3O4/c31-26(32)25(16-18-10-12-19(13-11-18)30-15-5-14-28-30)29-27(33)34-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-15,24-25H,16-17H2,(H,29,33)(H,31,32)
InChIKeyZZHMOKPAGALFRS-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.41
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid (PubChem CID 146591605) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
PubChem CID146591605
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(-n2cccn2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23N3O4/c31-26(32)25(16-18-10-12-19(13-11-18)30-15-5-14-28-30)29-27(33)34-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-15,24-25H,16-17H2,(H,29,33)(H,31,32)
InChIKeyZZHMOKPAGALFRS-UHFFFAOYSA-N
XLogP4.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 175564084
CID 175564084
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
CID 68760719
3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103668024
(2R)-3-[4-(diethoxyphosphorylmethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2756113

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid (CID 146591605) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid is O=C(NC(Cc1ccc(-n2cccn2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid?
The InChIKey is ZZHMOKPAGALFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-26(32)25(16-18-10-12-19(13-11-18)30-15-5-14-28-30)29-27(33)34-17-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-15,24-25H,16-17H2,(H,29,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 146591605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).