2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid

C27H26FNO6 — CID 171887173

IUPAC2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C27H26FNO6/c28-23-13-16(14-25(31)32)9-10-21(23)26(33)24(30)11-12-29-27(34)35-15-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,13,22,24,26,30,33H,11-12,14-15H2,(H,29,34)(H,31,32)
InChIKeyYTCIWCUTLQVONW-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.78
Rot. Bonds9

About 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid

2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid (PubChem CID 171887173) has the molecular formula C27H26FNO6 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
PubChem CID171887173
Molecular FormulaC27H26FNO6
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C27H26FNO6/c28-23-13-16(14-25(31)32)9-10-21(23)26(33)24(30)11-12-29-27(34)35-15-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,13,22,24,26,30,33H,11-12,14-15H2,(H,29,34)(H,31,32)
InChIKeyYTCIWCUTLQVONW-UHFFFAOYSA-N
XLogP3.78
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298
9H-fluoren-9-ylmethyl N-[4-[2-fluoro-4-(methoxymethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887169
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886453
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171887048
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887545
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid (CID 171887173) is 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid is O=C(O)Cc1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1.
What is the InChIKey of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid?
The InChIKey is YTCIWCUTLQVONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO6/c28-23-13-16(14-25(31)32)9-10-21(23)26(33)24(30)11-12-29-27(34)35-15-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,13,22,24,26,30,33H,11-12,14-15H2,(H,29,34)(H,31,32).
What are the key properties of 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid?
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid has a molecular weight of 479.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 171887173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).