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

C26H24N2O8 — CID 170835132

IUPAC2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O8/c29-23(25(32)16-10-9-15(12-24(30)31)22(11-16)28(34)35)13-27-26(33)36-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21,23,25,29,32H,12-14H2,(H,27,33)(H,30,31)
InChIKeyFJPSWWJHMPDQJI-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.15
Rot. Bonds9

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

2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid (PubChem CID 170835132) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
PubChem CID170835132
Molecular FormulaC26H24N2O8
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O8/c29-23(25(32)16-10-9-15(12-24(30)31)22(11-16)28(34)35)13-27-26(33)36-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21,23,25,29,32H,12-14H2,(H,27,33)(H,30,31)
InChIKeyFJPSWWJHMPDQJI-UHFFFAOYSA-N
XLogP3.15
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]acetic acid
CID 170834715
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate
CID 170835179
9H-fluoren-9-ylmethyl N-[3-(3,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834866
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834865
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-phenylphenyl)propyl]carbamate
CID 170834973
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833770
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833963
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833941
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(hydroxymethyl)-4-methylphenyl]propyl]carbamate
CID 170834112
4-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]phenyl]butanoic acid
CID 170835035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid (CID 170835132) is 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid is O=C(O)Cc1ccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid?
The InChIKey is FJPSWWJHMPDQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8/c29-23(25(32)16-10-9-15(12-24(30)31)22(11-16)28(34)35)13-27-26(33)36-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21,23,25,29,32H,12-14H2,(H,27,33)(H,30,31).
What are the key properties of 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid?
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid has a molecular weight of 492.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid is sourced from PubChem (CID 170835132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).