2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid

C32H26N2O9 — CID 170882089

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid
SMILESCOC(=O)c1cccc(Oc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C32H26N2O9/c1-41-31(37)20-7-6-8-21(17-20)43-29-14-13-19(16-28(29)34(39)40)15-27(30(35)36)33-32(38)42-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-14,16-17,26-27H,15,18H2,1H3,(H,33,38)(H,35,36)
InChIKeyNXEMNIYCYDBNGX-UHFFFAOYSA-N
MW582.57 g/mol
LogP5.71
Rot. Bonds10

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid (PubChem CID 170882089) has the molecular formula C32H26N2O9 and a molecular weight of 582.57 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid
PubChem CID170882089
Molecular FormulaC32H26N2O9
Molecular Weight582.57 g/mol
Exact Mass582.16
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid
SMILESCOC(=O)c1cccc(Oc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C32H26N2O9/c1-41-31(37)20-7-6-8-21(17-20)43-29-14-13-19(16-28(29)34(39)40)15-27(30(35)36)33-32(38)42-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-14,16-17,26-27H,15,18H2,1H3,(H,33,38)(H,35,36)
InChIKeyNXEMNIYCYDBNGX-UHFFFAOYSA-N
XLogP5.71
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]propanoic acid
CID 170882600
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
CID 170882378
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882081
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 170882262
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 170882468
3-[4-(2-methoxycarbonylphenoxy)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880648

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid (CID 170882089) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid is COC(=O)c1cccc(Oc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid?
The InChIKey is NXEMNIYCYDBNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O9/c1-41-31(37)20-7-6-8-21(17-20)43-29-14-13-19(16-28(29)34(39)40)15-27(30(35)36)33-32(38)42-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-14,16-17,26-27H,15,18H2,1H3,(H,33,38)(H,35,36).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid has a molecular weight of 582.57 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-methoxycarbonylphenoxy)-3-nitrophenyl]propanoic acid is sourced from PubChem (CID 170882089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).