2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid

C24H20N2O6 — CID 76853877

IUPAC2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESCOC(=O)N(C(Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20N2O6/c1-32-24(29)25(21(23(27)28)14-15-10-12-16(13-11-15)26(30)31)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-13,21-22H,14H2,1H3,(H,27,28)
InChIKeyGHVWUIBKSOWQEF-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.43
Rot. Bonds6

About 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid

2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 76853877) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID76853877
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESCOC(=O)N(C(Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20N2O6/c1-32-24(29)25(21(23(27)28)14-15-10-12-16(13-11-15)26(30)31)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-13,21-22H,14H2,1H3,(H,27,28)
InChIKeyGHVWUIBKSOWQEF-UHFFFAOYSA-N
XLogP4.43
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-yl(methoxycarbonyl)amino]-2-(4-nitrophenyl)acetic acid
CID 99909238
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
(2S)-2-[(2,7-ditert-butyl-10,10-dioxo-9H-thioxanthen-9-yl)-methoxycarbonylamino]-3-phenylpropanoic acid
CID 22827115
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
CID 68695225
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 75218117
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid (CID 76853877) is 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid is COC(=O)N(C(Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is GHVWUIBKSOWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-32-24(29)25(21(23(27)28)14-15-10-12-16(13-11-15)26(30)31)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-13,21-22H,14H2,1H3,(H,27,28).
What are the key properties of 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid?
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 432.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 76853877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).