(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid

C22H25NO4 — CID 170897094

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid
SMILESCCC[C@](CNC)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4/c1-3-12-22(14-23-2,20(24)25)21(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19,23H,3,12-14H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyHMEJJVIGPIJBTK-QFIPXVFZSA-N
MW367.45 g/mol
LogP3.43
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid (PubChem CID 170897094) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid
PubChem CID170897094
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid
SMILESCCC[C@](CNC)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4/c1-3-12-22(14-23-2,20(24)25)21(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19,23H,3,12-14H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyHMEJJVIGPIJBTK-QFIPXVFZSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxy)-2-(methylaminomethyl)-3-oxopropanoic acid
CID 170899705
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 87697648
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
CID 172753263
2-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 103663910
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
9H-fluoren-9-ylmethyl N-(methylamino)carbamate
CID 10516035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid (CID 170897094) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid is CCC[C@](CNC)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid?
The InChIKey is HMEJJVIGPIJBTK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-12-22(14-23-2,20(24)25)21(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19,23H,3,12-14H2,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid is sourced from PubChem (CID 170897094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).