2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid

C20H19NO4 — CID 123912922

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid
SMILESCC(C)C(=NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H19NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17H,11H2,1-2H3,(H,22,23)
InChIKeyQJDMBXWDBCNRRX-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.12
Rot. Bonds4

About 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid (PubChem CID 123912922) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid
PubChem CID123912922
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid
SMILESCC(C)C(=NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H19NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17H,11H2,1-2H3,(H,22,23)
InChIKeyQJDMBXWDBCNRRX-UHFFFAOYSA-N
XLogP4.12
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 54296173
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid (CID 123912922) is 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid is CC(C)C(=NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid?
The InChIKey is QJDMBXWDBCNRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid has a molecular weight of 337.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid is sourced from PubChem (CID 123912922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).