5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid

C27H25NO8 — CID 171887482

IUPAC5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
SMILESO=C(NCCC(O)C(O)c1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO8/c29-23(24(30)15-11-16(25(31)32)13-17(12-15)26(33)34)9-10-28-27(35)36-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-24,29-30H,9-10,14H2,(H,28,35)(H,31,32)(H,33,34)
InChIKeyYAVKJQYOMPIHRN-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.41
Rot. Bonds9

About 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid (PubChem CID 171887482) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
PubChem CID171887482
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
SMILESO=C(NCCC(O)C(O)c1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO8/c29-23(24(30)15-11-16(25(31)32)13-17(12-15)26(33)34)9-10-28-27(35)36-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-24,29-30H,9-10,14H2,(H,28,35)(H,31,32)(H,33,34)
InChIKeyYAVKJQYOMPIHRN-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

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-(2,2,2-trifluoroacetyl)phenyl]butyl]carbamate
CID 171887501
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 171887649
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
CID 171887497

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid (CID 171887482) is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid is O=C(NCCC(O)C(O)c1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid?
The InChIKey is YAVKJQYOMPIHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8/c29-23(24(30)15-11-16(25(31)32)13-17(12-15)26(33)34)9-10-28-27(35)36-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-24,29-30H,9-10,14H2,(H,28,35)(H,31,32)(H,33,34).
What are the key properties of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid?
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic 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 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 171887482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).