2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid

C27H25NO8 — CID 171887483

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
SMILESO=C(NCCC(O)C(O)c1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO8/c29-23(24(30)21-13-15(25(31)32)9-10-20(21)26(33)34)11-12-28-27(35)36-14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-10,13,22-24,29-30H,11-12,14H2,(H,28,35)(H,31,32)(H,33,34)
InChIKeyOHRLZSAMJORFRK-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.41
Rot. Bonds9

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

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid (PubChem CID 171887483) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
PubChem CID171887483
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
SMILESO=C(NCCC(O)C(O)c1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO8/c29-23(24(30)21-13-15(25(31)32)9-10-20(21)26(33)34)11-12-28-27(35)36-14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-10,13,22-24,29-30H,11-12,14H2,(H,28,35)(H,31,32)(H,33,34)
InChIKeyOHRLZSAMJORFRK-UHFFFAOYSA-N
XLogP3.41
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298
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
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
CID 171886895
9H-fluoren-9-ylmethyl N-[4-(2-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886250
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid (CID 171887483) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid is O=C(NCCC(O)C(O)c1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid?
The InChIKey is OHRLZSAMJORFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8/c29-23(24(30)21-13-15(25(31)32)9-10-20(21)26(33)34)11-12-28-27(35)36-14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-10,13,22-24,29-30H,11-12,14H2,(H,28,35)(H,31,32)(H,33,34).
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid has a molecular weight of 491.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid is sourced from PubChem (CID 171887483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).