2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid

C25H26N2O4 — CID 103668029

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
SMILESCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)n1C
InChIInChI=1S/C25H26N2O4/c1-15-12-17(16(2)27(15)3)13-23(24(28)29)26-25(30)31-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-12,22-23H,13-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyXNPFXUFAFAYAPQ-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.18
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid (PubChem CID 103668029) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
PubChem CID103668029
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
SMILESCc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)n1C
InChIInChI=1S/C25H26N2O4/c1-15-12-17(16(2)27(15)3)13-23(24(28)29)26-25(30)31-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-12,22-23H,13-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyXNPFXUFAFAYAPQ-UHFFFAOYSA-N
XLogP4.18
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
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(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 155892767
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-iodo-3-methylphenyl)propanoic acid
CID 170882455
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid (CID 103668029) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid is Cc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)n1C.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid?
The InChIKey is XNPFXUFAFAYAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15-12-17(16(2)27(15)3)13-23(24(28)29)26-25(30)31-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-12,22-23H,13-14H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid is sourced from PubChem (CID 103668029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).