3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid

C23H21NO5 — CID 69135813

IUPAC3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
SMILESCOC(=O)N(C(CC(=O)O)Cc1ccco1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21NO5/c1-28-23(27)24(15(14-21(25)26)13-16-7-6-12-29-16)22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-12,15,22H,13-14H2,1H3,(H,25,26)
InChIKeyRVARXSKIOAWIJS-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.50
Rot. Bonds6

About 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid

3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid (PubChem CID 69135813) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid.

Molecular Properties

Compound Name3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
PubChem CID69135813
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
SMILESCOC(=O)N(C(CC(=O)O)Cc1ccco1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21NO5/c1-28-23(27)24(15(14-21(25)26)13-16-7-6-12-29-16)22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-12,15,22H,13-14H2,1H3,(H,25,26)
InChIKeyRVARXSKIOAWIJS-UHFFFAOYSA-N
XLogP4.50
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid?
The IUPAC name of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid (CID 69135813) is 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid.
What is the SMILES notation for 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid?
The canonical SMILES for 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid is COC(=O)N(C(CC(=O)O)Cc1ccco1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid?
The InChIKey is RVARXSKIOAWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-28-23(27)24(15(14-21(25)26)13-16-7-6-12-29-16)22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-12,15,22H,13-14H2,1H3,(H,25,26).
What are the key properties of 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid?
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid has a molecular weight of 391.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid is sourced from PubChem (CID 69135813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).