2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid

C26H25FN2O6 — CID 171887298

IUPAC2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O
InChIInChI=1S/C26H25FN2O6/c27-21-12-22(28)19(25(32)33)11-18(21)24(31)23(30)9-10-29-26(34)35-13-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,11-12,20,23-24,30-31H,9-10,13,28H2,(H,29,34)(H,32,33)
InChIKeyMYGDZZBVVGHEQZ-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.43
Rot. Bonds8

About 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid

2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid (PubChem CID 171887298) has the molecular formula C26H25FN2O6 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
PubChem CID171887298
Molecular FormulaC26H25FN2O6
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O
InChIInChI=1S/C26H25FN2O6/c27-21-12-22(28)19(25(32)33)11-18(21)24(31)23(30)9-10-29-26(34)35-13-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,11-12,20,23-24,30-31H,9-10,13,28H2,(H,29,34)(H,32,33)
InChIKeyMYGDZZBVVGHEQZ-UHFFFAOYSA-N
XLogP3.43
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
CID 171887173
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
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-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
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-fluoro-4-(methoxymethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887169

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid (CID 171887298) is 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid is Nc1cc(F)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid?
The InChIKey is MYGDZZBVVGHEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O6/c27-21-12-22(28)19(25(32)33)11-18(21)24(31)23(30)9-10-29-26(34)35-13-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,11-12,20,23-24,30-31H,9-10,13,28H2,(H,29,34)(H,32,33).
What are the key properties of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid?
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid has a molecular weight of 480.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid is sourced from PubChem (CID 171887298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).